Physikalische Chemie (Meuwly)Head of Research Unit Prof. Dr.Markus MeuwlyOverviewMembersPublicationsProjects & CollaborationsProjects & Collaborations OverviewMembersPublicationsProjects & Collaborations Projects & Collaborations 6 foundShow per page10 10 20 50 Intermolecular Interactions and the Role of Dynamics for Chemical Reactions in Complex Systems Research Project | 1 Project MembersThe goal of this project is to develop, implement and applycomputational strategies to characterize, understand and predictproperties of complex systems at a molecular level. To this end,computational techniques including multipolar (MTP) force fields,adiabatic reactive molecular dynamics (ARMD) simulations, andmolecular mechanics with proton transfer (MMPT) are used and furtherdeveloped. Multipolar force fields will be extended to routinespectroscopic applications such as 1- and 2-dimensional infraredspectroscopies. This will be applied to spectroscopic probes,primarily nitriles (-CN), which are sensitive environmental probes forprotein interiors. Fluctuating MTPs will be used to study the 1d- and2d-IR spectroscopy of-CN-containing inhibitors in human aldosereductase (hALR2) and benzonitrile in Lysozyme. Multiplesurface-ARMD will be combined with the fewest switching surfacehopping (FSSH) methodology for investigating nonadiabatic effects inchemical dynamics. This will considerably extend the range ofapplicability for MS-ARMD. Initial applications concernphotodissociation and recombination of ICN in solution and O2formation in amorphous ice at low temperatures. In a next step, thestructural and solvent dynamics upon oxidation from Cu(I) to Cu(II) incopper-phenanthroline complexes will be investigated. Also, standardARMD simulations will be used to study multiple-ligand dynamics in theactive site of truncated Hemoglobin N which is responsible fordenitrification. Molecular mechanics with proton transfer will becombined with multi state-ARMD to investigate proton transfer in thecondensed phase on extended time scales. Computationally efficientevaluation of accurate energy functions is particularly important whenusing it for multidimensional spectroscopy which typically requiresextensive conformational sampling to converge the frequency frequencycorrelation function. The developments will allow atomisticallyrefined simulations of the recently recorded 2d-IR spectrum of theexcess proton in liquid water. The present proposal involves tworesearch themes: reactive simulations in the condensed phase andcomputational vibrational spectroscopy which both require accuraterepresentations of the intermolecular interactions. International Research Training Group IRTG 1038 "Catalysts and Catylytic Reactions for Organic Synthesis. Research Project | 5 Project MembersUnder the roof of the International Research Training Group "Catalysts and Catalytic Reactions for Organic Synthesis" (IRTG 1038) six research groups from the Faculty of Chemistry, Pharmacy and Earth Sciences of the University of Freiburg i. Br. and five research groups from the Department of Chemistry of the University of Basel will combine their research and teaching activities in the field of catalysts and catalytic reactions for organic synthesis. Intensive bilateral collaboration will be ensured by the formation of joint research projects. The scientific research program encompasses all important areas of catalytic organic synthesis, such as catalyst development including combinatorial methods employing self-assembly catalysts, peptide-based organocatalysts and mass spectrometric catalyst screening, enzyme catalysis, catalytic reaction cascade development, asymmetric catalysts based on DNA templates, position-selective cross-coupling of multifunctional building blocks, and application to total synthesis of biologically relevant target molecules. Furthermore, theoretical and experimental methods will be implemented in order to get a deeper understanding of new catalyst systems and the mechanism of catalytic reactions. The International Research Training Group will provide the students with a vibrant research atmosphere and with a qualification program to develop a thorough knowledge of catalysts and catalytic reactions and their application to organic synthesis. The incorporation of industrial experts in the qualification program will ensure practical relevance and will demonstrate the importance of catalysts and catalytic reactions in the chemical and pharmaceutical industry. Optimization of Artificial Keto-Reductases Based on the Biotin-Avidin Technology:Theoretical and Practical Aspects Research Project | 3 Project MembersOptimization of Artificial Keto-Reductases Based on the Biotin-Avidin Technology: Theoretical and Practical Aspects In the past three decades, homogeneous and enzymatic catalysis have evolved independently to provide the necessary tools for the synthesis of high value added products. These two approaches are complementary in many respects. With the aim of exploiting the advantages of both fields, artificial metalloenzymes have recently attracted increasing attention. Such hybrid catalysts result from combining an organometallic moiety, typical of homogeneous catalysts, with a protein, reminiscent of an enzyme. Following this approach, several artificial metalloenzymes have been designed, optimized and structurally characterized. Within this project, it is proposed to combining both in-silico (computer-based) and in-vitro (experiment) screening of artificial metalloenzymes. For this purpose, mixed quantum mechanical/classical mechanics (QM/MM) calculations of artificial ketoreductases based on the biotin-avidin technology will be carried out. Because QM/MM is computationally a very demanding technique, also force field-based approaches will be further developed. One of them - VALBOND-TRANS - is specifically designed for treating metal centers in particular bonding topologies. Until now, VT has only been parametrized for octahedral complexes and we seek to extend this to square planar compounds. Finally, the insight obtained from the computational studies will be applied towards the chemogenetic optimization of artificial keto-reductases This project aims at providing alternative catalytic solutions with potentially broad (industrial) applications. Artifical enzymes have the potential to combine some of the attractive features of both homogeneous and enzymatic catalysis. Here we try to pursue a targeted approach that is inspired by how nature addresses such problems and that is guided by reliable computations. Computational Analytical Chemistry: Research Project | 1 Project MembersThe goal of the project is to develop quantitative numerical methods and computational strategies to understand the physico-chemical properties of reversed phase liquid chromatography that lead to selectivity and retention. Based on our initial investigation and characterization of a realistic chromatographic system the influence of different functionalizations of the stationary phase will be investigated to provide further information about the selectivity of alkyl columns. In a next step, based on the detailed atomistic simulations which have already been carried out in our group and which have been validated in view of experimental results, more efficient representations of the intermolecular interactions are developed and used in coarse grained molecular dynamics simulations. Describing electrostatic interactions with distributed multipoles of higher order (up to hexadecapole) has been shown in our group to lead to a quantitative understanding of the energetics and dynamics in condensed-phase simulations. Such extensions and generalizations will also be pursued for the coarse grained simulations. Reversed Phase Liquid Chromatography (RPLC) is a widely used analytical technique in pharmaceutical separations, the food industry, in life-science applications (peptide and protein separation), and in the analysis of industrial polymers. Despite this importance (up to 90 % of all analytical separations on low molecular weight samples use RPLC) the molecular mechanisms for retention and selectivity are still unclear. Important questions concern, for example, the understanding of solute-solvent interactions, the influence of varying acidities of the solvent and the role of the stationary phase in creating a microheterogeneous environment and ultimately to unravel the origin of selectivity of columns with different functionalizations and solvent compositions. Such questions are ideally suited to be pursued with computer simulations which are also validated in view of experimental data. Intermolecular Interactions and the Role Research Project | 1 Project MembersThe goal of the project is to develop numerical methods and computational strategies to understand the energetics and dynamics of chemical reactions in complex environments and to apply them to chemically and biologically interesting systems. Using a combination of reactive molecular dynamics (RMD), improved force fields, potential energy surface ``morphing'' procedures, and electronic structure calculations, reactions including hydrogen/proton-transfer, ligand-binding and electron-coupled proton transfer are investigated at a quantitative level. The reactive molecular dynamics method, which was developed for rebinding reactions of diatomic ligands to myoglobin, I) will be generalized to treat enzymatic and rebinding reactions between arbitrary ligands and substrates and II) will be extended to electron-transfer reactions. Specific applications of reactive molecular dynamics include ligand binding in myoglobin, Cytochrome P450, and Azotobacter Vinelandii Ferredoxin I (FdI). These are systems for which detailed experimental data and information from previous simulations is available. More reliable intermolecular interaction potentials will be derived by ``morphing'' suitable zeroth-order potential energy surfaces. This strategy will be applied to problems from molecular spectroscopy to proton transfer in proteins (e.g. FdI). To improve the description of the electrostatic interaction between ligands and the surrounding protein in ligand-binding studies we currently develop and implement a multi-center/multi-moment description based on the distributed multipole analysis. For a broader ligand-binding study to test the multi-center/multi-moment electrostatics, HIV-I protease is a suitable system because a variety of experimentally determined binding constants for chemically different ligands are available. Reactive MD 6.EU FP Rahmenprogramm Research Project | 1 Project MembersDescribing chemical reactions with force fields is of funamental importance. Here we develop a Force-field based method that is able to describe the energetics and reactions involving transition metals relevant to hydrogenation reactions. 1 1 OverviewMembersPublicationsProjects & Collaborations
Projects & Collaborations 6 foundShow per page10 10 20 50 Intermolecular Interactions and the Role of Dynamics for Chemical Reactions in Complex Systems Research Project | 1 Project MembersThe goal of this project is to develop, implement and applycomputational strategies to characterize, understand and predictproperties of complex systems at a molecular level. To this end,computational techniques including multipolar (MTP) force fields,adiabatic reactive molecular dynamics (ARMD) simulations, andmolecular mechanics with proton transfer (MMPT) are used and furtherdeveloped. Multipolar force fields will be extended to routinespectroscopic applications such as 1- and 2-dimensional infraredspectroscopies. This will be applied to spectroscopic probes,primarily nitriles (-CN), which are sensitive environmental probes forprotein interiors. Fluctuating MTPs will be used to study the 1d- and2d-IR spectroscopy of-CN-containing inhibitors in human aldosereductase (hALR2) and benzonitrile in Lysozyme. Multiplesurface-ARMD will be combined with the fewest switching surfacehopping (FSSH) methodology for investigating nonadiabatic effects inchemical dynamics. This will considerably extend the range ofapplicability for MS-ARMD. Initial applications concernphotodissociation and recombination of ICN in solution and O2formation in amorphous ice at low temperatures. In a next step, thestructural and solvent dynamics upon oxidation from Cu(I) to Cu(II) incopper-phenanthroline complexes will be investigated. Also, standardARMD simulations will be used to study multiple-ligand dynamics in theactive site of truncated Hemoglobin N which is responsible fordenitrification. Molecular mechanics with proton transfer will becombined with multi state-ARMD to investigate proton transfer in thecondensed phase on extended time scales. Computationally efficientevaluation of accurate energy functions is particularly important whenusing it for multidimensional spectroscopy which typically requiresextensive conformational sampling to converge the frequency frequencycorrelation function. The developments will allow atomisticallyrefined simulations of the recently recorded 2d-IR spectrum of theexcess proton in liquid water. The present proposal involves tworesearch themes: reactive simulations in the condensed phase andcomputational vibrational spectroscopy which both require accuraterepresentations of the intermolecular interactions. International Research Training Group IRTG 1038 "Catalysts and Catylytic Reactions for Organic Synthesis. Research Project | 5 Project MembersUnder the roof of the International Research Training Group "Catalysts and Catalytic Reactions for Organic Synthesis" (IRTG 1038) six research groups from the Faculty of Chemistry, Pharmacy and Earth Sciences of the University of Freiburg i. Br. and five research groups from the Department of Chemistry of the University of Basel will combine their research and teaching activities in the field of catalysts and catalytic reactions for organic synthesis. Intensive bilateral collaboration will be ensured by the formation of joint research projects. The scientific research program encompasses all important areas of catalytic organic synthesis, such as catalyst development including combinatorial methods employing self-assembly catalysts, peptide-based organocatalysts and mass spectrometric catalyst screening, enzyme catalysis, catalytic reaction cascade development, asymmetric catalysts based on DNA templates, position-selective cross-coupling of multifunctional building blocks, and application to total synthesis of biologically relevant target molecules. Furthermore, theoretical and experimental methods will be implemented in order to get a deeper understanding of new catalyst systems and the mechanism of catalytic reactions. The International Research Training Group will provide the students with a vibrant research atmosphere and with a qualification program to develop a thorough knowledge of catalysts and catalytic reactions and their application to organic synthesis. The incorporation of industrial experts in the qualification program will ensure practical relevance and will demonstrate the importance of catalysts and catalytic reactions in the chemical and pharmaceutical industry. Optimization of Artificial Keto-Reductases Based on the Biotin-Avidin Technology:Theoretical and Practical Aspects Research Project | 3 Project MembersOptimization of Artificial Keto-Reductases Based on the Biotin-Avidin Technology: Theoretical and Practical Aspects In the past three decades, homogeneous and enzymatic catalysis have evolved independently to provide the necessary tools for the synthesis of high value added products. These two approaches are complementary in many respects. With the aim of exploiting the advantages of both fields, artificial metalloenzymes have recently attracted increasing attention. Such hybrid catalysts result from combining an organometallic moiety, typical of homogeneous catalysts, with a protein, reminiscent of an enzyme. Following this approach, several artificial metalloenzymes have been designed, optimized and structurally characterized. Within this project, it is proposed to combining both in-silico (computer-based) and in-vitro (experiment) screening of artificial metalloenzymes. For this purpose, mixed quantum mechanical/classical mechanics (QM/MM) calculations of artificial ketoreductases based on the biotin-avidin technology will be carried out. Because QM/MM is computationally a very demanding technique, also force field-based approaches will be further developed. One of them - VALBOND-TRANS - is specifically designed for treating metal centers in particular bonding topologies. Until now, VT has only been parametrized for octahedral complexes and we seek to extend this to square planar compounds. Finally, the insight obtained from the computational studies will be applied towards the chemogenetic optimization of artificial keto-reductases This project aims at providing alternative catalytic solutions with potentially broad (industrial) applications. Artifical enzymes have the potential to combine some of the attractive features of both homogeneous and enzymatic catalysis. Here we try to pursue a targeted approach that is inspired by how nature addresses such problems and that is guided by reliable computations. Computational Analytical Chemistry: Research Project | 1 Project MembersThe goal of the project is to develop quantitative numerical methods and computational strategies to understand the physico-chemical properties of reversed phase liquid chromatography that lead to selectivity and retention. Based on our initial investigation and characterization of a realistic chromatographic system the influence of different functionalizations of the stationary phase will be investigated to provide further information about the selectivity of alkyl columns. In a next step, based on the detailed atomistic simulations which have already been carried out in our group and which have been validated in view of experimental results, more efficient representations of the intermolecular interactions are developed and used in coarse grained molecular dynamics simulations. Describing electrostatic interactions with distributed multipoles of higher order (up to hexadecapole) has been shown in our group to lead to a quantitative understanding of the energetics and dynamics in condensed-phase simulations. Such extensions and generalizations will also be pursued for the coarse grained simulations. Reversed Phase Liquid Chromatography (RPLC) is a widely used analytical technique in pharmaceutical separations, the food industry, in life-science applications (peptide and protein separation), and in the analysis of industrial polymers. Despite this importance (up to 90 % of all analytical separations on low molecular weight samples use RPLC) the molecular mechanisms for retention and selectivity are still unclear. Important questions concern, for example, the understanding of solute-solvent interactions, the influence of varying acidities of the solvent and the role of the stationary phase in creating a microheterogeneous environment and ultimately to unravel the origin of selectivity of columns with different functionalizations and solvent compositions. Such questions are ideally suited to be pursued with computer simulations which are also validated in view of experimental data. Intermolecular Interactions and the Role Research Project | 1 Project MembersThe goal of the project is to develop numerical methods and computational strategies to understand the energetics and dynamics of chemical reactions in complex environments and to apply them to chemically and biologically interesting systems. Using a combination of reactive molecular dynamics (RMD), improved force fields, potential energy surface ``morphing'' procedures, and electronic structure calculations, reactions including hydrogen/proton-transfer, ligand-binding and electron-coupled proton transfer are investigated at a quantitative level. The reactive molecular dynamics method, which was developed for rebinding reactions of diatomic ligands to myoglobin, I) will be generalized to treat enzymatic and rebinding reactions between arbitrary ligands and substrates and II) will be extended to electron-transfer reactions. Specific applications of reactive molecular dynamics include ligand binding in myoglobin, Cytochrome P450, and Azotobacter Vinelandii Ferredoxin I (FdI). These are systems for which detailed experimental data and information from previous simulations is available. More reliable intermolecular interaction potentials will be derived by ``morphing'' suitable zeroth-order potential energy surfaces. This strategy will be applied to problems from molecular spectroscopy to proton transfer in proteins (e.g. FdI). To improve the description of the electrostatic interaction between ligands and the surrounding protein in ligand-binding studies we currently develop and implement a multi-center/multi-moment description based on the distributed multipole analysis. For a broader ligand-binding study to test the multi-center/multi-moment electrostatics, HIV-I protease is a suitable system because a variety of experimentally determined binding constants for chemically different ligands are available. Reactive MD 6.EU FP Rahmenprogramm Research Project | 1 Project MembersDescribing chemical reactions with force fields is of funamental importance. Here we develop a Force-field based method that is able to describe the energetics and reactions involving transition metals relevant to hydrogenation reactions. 1 1
Intermolecular Interactions and the Role of Dynamics for Chemical Reactions in Complex Systems Research Project | 1 Project MembersThe goal of this project is to develop, implement and applycomputational strategies to characterize, understand and predictproperties of complex systems at a molecular level. To this end,computational techniques including multipolar (MTP) force fields,adiabatic reactive molecular dynamics (ARMD) simulations, andmolecular mechanics with proton transfer (MMPT) are used and furtherdeveloped. Multipolar force fields will be extended to routinespectroscopic applications such as 1- and 2-dimensional infraredspectroscopies. This will be applied to spectroscopic probes,primarily nitriles (-CN), which are sensitive environmental probes forprotein interiors. Fluctuating MTPs will be used to study the 1d- and2d-IR spectroscopy of-CN-containing inhibitors in human aldosereductase (hALR2) and benzonitrile in Lysozyme. Multiplesurface-ARMD will be combined with the fewest switching surfacehopping (FSSH) methodology for investigating nonadiabatic effects inchemical dynamics. This will considerably extend the range ofapplicability for MS-ARMD. Initial applications concernphotodissociation and recombination of ICN in solution and O2formation in amorphous ice at low temperatures. In a next step, thestructural and solvent dynamics upon oxidation from Cu(I) to Cu(II) incopper-phenanthroline complexes will be investigated. Also, standardARMD simulations will be used to study multiple-ligand dynamics in theactive site of truncated Hemoglobin N which is responsible fordenitrification. Molecular mechanics with proton transfer will becombined with multi state-ARMD to investigate proton transfer in thecondensed phase on extended time scales. Computationally efficientevaluation of accurate energy functions is particularly important whenusing it for multidimensional spectroscopy which typically requiresextensive conformational sampling to converge the frequency frequencycorrelation function. The developments will allow atomisticallyrefined simulations of the recently recorded 2d-IR spectrum of theexcess proton in liquid water. The present proposal involves tworesearch themes: reactive simulations in the condensed phase andcomputational vibrational spectroscopy which both require accuraterepresentations of the intermolecular interactions.
International Research Training Group IRTG 1038 "Catalysts and Catylytic Reactions for Organic Synthesis. Research Project | 5 Project MembersUnder the roof of the International Research Training Group "Catalysts and Catalytic Reactions for Organic Synthesis" (IRTG 1038) six research groups from the Faculty of Chemistry, Pharmacy and Earth Sciences of the University of Freiburg i. Br. and five research groups from the Department of Chemistry of the University of Basel will combine their research and teaching activities in the field of catalysts and catalytic reactions for organic synthesis. Intensive bilateral collaboration will be ensured by the formation of joint research projects. The scientific research program encompasses all important areas of catalytic organic synthesis, such as catalyst development including combinatorial methods employing self-assembly catalysts, peptide-based organocatalysts and mass spectrometric catalyst screening, enzyme catalysis, catalytic reaction cascade development, asymmetric catalysts based on DNA templates, position-selective cross-coupling of multifunctional building blocks, and application to total synthesis of biologically relevant target molecules. Furthermore, theoretical and experimental methods will be implemented in order to get a deeper understanding of new catalyst systems and the mechanism of catalytic reactions. The International Research Training Group will provide the students with a vibrant research atmosphere and with a qualification program to develop a thorough knowledge of catalysts and catalytic reactions and their application to organic synthesis. The incorporation of industrial experts in the qualification program will ensure practical relevance and will demonstrate the importance of catalysts and catalytic reactions in the chemical and pharmaceutical industry.
Optimization of Artificial Keto-Reductases Based on the Biotin-Avidin Technology:Theoretical and Practical Aspects Research Project | 3 Project MembersOptimization of Artificial Keto-Reductases Based on the Biotin-Avidin Technology: Theoretical and Practical Aspects In the past three decades, homogeneous and enzymatic catalysis have evolved independently to provide the necessary tools for the synthesis of high value added products. These two approaches are complementary in many respects. With the aim of exploiting the advantages of both fields, artificial metalloenzymes have recently attracted increasing attention. Such hybrid catalysts result from combining an organometallic moiety, typical of homogeneous catalysts, with a protein, reminiscent of an enzyme. Following this approach, several artificial metalloenzymes have been designed, optimized and structurally characterized. Within this project, it is proposed to combining both in-silico (computer-based) and in-vitro (experiment) screening of artificial metalloenzymes. For this purpose, mixed quantum mechanical/classical mechanics (QM/MM) calculations of artificial ketoreductases based on the biotin-avidin technology will be carried out. Because QM/MM is computationally a very demanding technique, also force field-based approaches will be further developed. One of them - VALBOND-TRANS - is specifically designed for treating metal centers in particular bonding topologies. Until now, VT has only been parametrized for octahedral complexes and we seek to extend this to square planar compounds. Finally, the insight obtained from the computational studies will be applied towards the chemogenetic optimization of artificial keto-reductases This project aims at providing alternative catalytic solutions with potentially broad (industrial) applications. Artifical enzymes have the potential to combine some of the attractive features of both homogeneous and enzymatic catalysis. Here we try to pursue a targeted approach that is inspired by how nature addresses such problems and that is guided by reliable computations.
Computational Analytical Chemistry: Research Project | 1 Project MembersThe goal of the project is to develop quantitative numerical methods and computational strategies to understand the physico-chemical properties of reversed phase liquid chromatography that lead to selectivity and retention. Based on our initial investigation and characterization of a realistic chromatographic system the influence of different functionalizations of the stationary phase will be investigated to provide further information about the selectivity of alkyl columns. In a next step, based on the detailed atomistic simulations which have already been carried out in our group and which have been validated in view of experimental results, more efficient representations of the intermolecular interactions are developed and used in coarse grained molecular dynamics simulations. Describing electrostatic interactions with distributed multipoles of higher order (up to hexadecapole) has been shown in our group to lead to a quantitative understanding of the energetics and dynamics in condensed-phase simulations. Such extensions and generalizations will also be pursued for the coarse grained simulations. Reversed Phase Liquid Chromatography (RPLC) is a widely used analytical technique in pharmaceutical separations, the food industry, in life-science applications (peptide and protein separation), and in the analysis of industrial polymers. Despite this importance (up to 90 % of all analytical separations on low molecular weight samples use RPLC) the molecular mechanisms for retention and selectivity are still unclear. Important questions concern, for example, the understanding of solute-solvent interactions, the influence of varying acidities of the solvent and the role of the stationary phase in creating a microheterogeneous environment and ultimately to unravel the origin of selectivity of columns with different functionalizations and solvent compositions. Such questions are ideally suited to be pursued with computer simulations which are also validated in view of experimental data.
Intermolecular Interactions and the Role Research Project | 1 Project MembersThe goal of the project is to develop numerical methods and computational strategies to understand the energetics and dynamics of chemical reactions in complex environments and to apply them to chemically and biologically interesting systems. Using a combination of reactive molecular dynamics (RMD), improved force fields, potential energy surface ``morphing'' procedures, and electronic structure calculations, reactions including hydrogen/proton-transfer, ligand-binding and electron-coupled proton transfer are investigated at a quantitative level. The reactive molecular dynamics method, which was developed for rebinding reactions of diatomic ligands to myoglobin, I) will be generalized to treat enzymatic and rebinding reactions between arbitrary ligands and substrates and II) will be extended to electron-transfer reactions. Specific applications of reactive molecular dynamics include ligand binding in myoglobin, Cytochrome P450, and Azotobacter Vinelandii Ferredoxin I (FdI). These are systems for which detailed experimental data and information from previous simulations is available. More reliable intermolecular interaction potentials will be derived by ``morphing'' suitable zeroth-order potential energy surfaces. This strategy will be applied to problems from molecular spectroscopy to proton transfer in proteins (e.g. FdI). To improve the description of the electrostatic interaction between ligands and the surrounding protein in ligand-binding studies we currently develop and implement a multi-center/multi-moment description based on the distributed multipole analysis. For a broader ligand-binding study to test the multi-center/multi-moment electrostatics, HIV-I protease is a suitable system because a variety of experimentally determined binding constants for chemically different ligands are available.
Reactive MD 6.EU FP Rahmenprogramm Research Project | 1 Project MembersDescribing chemical reactions with force fields is of funamental importance. Here we develop a Force-field based method that is able to describe the energetics and reactions involving transition metals relevant to hydrogenation reactions.
