Prof. Dr. Markus Meuwly Department of Chemistry Profiles & Affiliations OverviewResearch Publications Projects & Collaborations Projects & Collaborations OverviewResearch Publications Projects & Collaborations Profiles & Affiliations Projects & Collaborations 17 foundShow per page10 10 20 50 Environmental Effects on Molecular Spectroscopy and Reaction Dynamics: From the Gas-Phase to Droplets and Bulk Water Research Project | 1 Project MembersNo Description available Machine Learned State-to-State Reaction Networks Research Project | 1 Project MembersNo Description available Machine Learning for Chemical Reaction Dynamics in High Energy, Rarefied Gas Flow Research Project | 1 Project MembersNo Description available FP-RESOMUS COFUND Goswami Research Project | 1 Project MembersNo Description available FP-RESOMUS COFUND Töpfer Research Project | 1 Project MembersNo Description available Intermolecular Interactions and the Role of Dynamics for Chemical Reactions in Complex Systems Research Project | 3 Project MembersThe goal of this project is to develop, implement and apply computational strategies to characterize, understand and eventually predict properties of complex chemical and biochemical systems at a molecular level. To this end, techniques including multipolar force fields, (adiabatic) reactive molecular dynamics and neural network-based potential energy surfaces are further developed and used. Multipole force fields will be extended to treat general spectroscopic applications (1- and 2-dimensional infrared spectroscopy), using fluctuating multipoles and describing the energetics of the nuclear degrees of freedom with reproducing kernels. Applications include spectroscopic probes such as -CO, -NO and -N3 for which accurate, fully dimensional potential energy surfaces can be calculated. This will be used to characterize the site-specific dynamics and functional motions of proteins such as insulin, lysozyme, myoglobin and nitrophorin in solution. For insulin, analysis of motions at the dimerization interface will be used to quantify the physiologically relevant monomer/dimer equilibrium which is difficult to do with experimentally established, thermodynamic approaches. To account for vibrational coherences, partial linearized density matrix (PLDM) propagation will be generalized for vibrational dynamics (vPLDM). Nitrosylation of nitrophorin will investigate molecular determinants of NO-signaling in a protein. To study chemical reactions in the gas phase we will use machine learning within the PhysNet neural network architecture to generate fully-dimensional, reactive potential energy surfaces. Here, applications focus on systems relevant to atmospheric chemistry, including isomerization and decomposition reactions of acetaldehyde and pyruvic acid for which fragmentation patterns and final state distributions are important for subsequent reactions. In a next step, PhysNet will be used to investigate double proton transfer in the gas phase and in solution with the aim to characterize the role of solvent in chemical reactions at a molecular level. The present proposal involves two research themes: 1) reactive simulations in the gas- and condensed phase and 2) computational vibrational spectroscopy which both require accurate representations of the intermolecular interactions. Small-Molecule reactions relevant to the hypersonic flight regime Research Project | 1 Project MembersNo Description available Small-Molecule Reactions Relevant to the Hypersonic Flight Regime Research Project | 1 Project MembersNo Description available 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. Computational Assessment of Therapeutic Insulins Research Project | 1 Project MembersNo Description available 12 12 OverviewResearch Publications Projects & Collaborations
Projects & Collaborations 17 foundShow per page10 10 20 50 Environmental Effects on Molecular Spectroscopy and Reaction Dynamics: From the Gas-Phase to Droplets and Bulk Water Research Project | 1 Project MembersNo Description available Machine Learned State-to-State Reaction Networks Research Project | 1 Project MembersNo Description available Machine Learning for Chemical Reaction Dynamics in High Energy, Rarefied Gas Flow Research Project | 1 Project MembersNo Description available FP-RESOMUS COFUND Goswami Research Project | 1 Project MembersNo Description available FP-RESOMUS COFUND Töpfer Research Project | 1 Project MembersNo Description available Intermolecular Interactions and the Role of Dynamics for Chemical Reactions in Complex Systems Research Project | 3 Project MembersThe goal of this project is to develop, implement and apply computational strategies to characterize, understand and eventually predict properties of complex chemical and biochemical systems at a molecular level. To this end, techniques including multipolar force fields, (adiabatic) reactive molecular dynamics and neural network-based potential energy surfaces are further developed and used. Multipole force fields will be extended to treat general spectroscopic applications (1- and 2-dimensional infrared spectroscopy), using fluctuating multipoles and describing the energetics of the nuclear degrees of freedom with reproducing kernels. Applications include spectroscopic probes such as -CO, -NO and -N3 for which accurate, fully dimensional potential energy surfaces can be calculated. This will be used to characterize the site-specific dynamics and functional motions of proteins such as insulin, lysozyme, myoglobin and nitrophorin in solution. For insulin, analysis of motions at the dimerization interface will be used to quantify the physiologically relevant monomer/dimer equilibrium which is difficult to do with experimentally established, thermodynamic approaches. To account for vibrational coherences, partial linearized density matrix (PLDM) propagation will be generalized for vibrational dynamics (vPLDM). Nitrosylation of nitrophorin will investigate molecular determinants of NO-signaling in a protein. To study chemical reactions in the gas phase we will use machine learning within the PhysNet neural network architecture to generate fully-dimensional, reactive potential energy surfaces. Here, applications focus on systems relevant to atmospheric chemistry, including isomerization and decomposition reactions of acetaldehyde and pyruvic acid for which fragmentation patterns and final state distributions are important for subsequent reactions. In a next step, PhysNet will be used to investigate double proton transfer in the gas phase and in solution with the aim to characterize the role of solvent in chemical reactions at a molecular level. The present proposal involves two research themes: 1) reactive simulations in the gas- and condensed phase and 2) computational vibrational spectroscopy which both require accurate representations of the intermolecular interactions. Small-Molecule reactions relevant to the hypersonic flight regime Research Project | 1 Project MembersNo Description available Small-Molecule Reactions Relevant to the Hypersonic Flight Regime Research Project | 1 Project MembersNo Description available 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. Computational Assessment of Therapeutic Insulins Research Project | 1 Project MembersNo Description available 12 12
Environmental Effects on Molecular Spectroscopy and Reaction Dynamics: From the Gas-Phase to Droplets and Bulk Water Research Project | 1 Project MembersNo Description available
Machine Learned State-to-State Reaction Networks Research Project | 1 Project MembersNo Description available
Machine Learning for Chemical Reaction Dynamics in High Energy, Rarefied Gas Flow Research Project | 1 Project MembersNo Description available
Intermolecular Interactions and the Role of Dynamics for Chemical Reactions in Complex Systems Research Project | 3 Project MembersThe goal of this project is to develop, implement and apply computational strategies to characterize, understand and eventually predict properties of complex chemical and biochemical systems at a molecular level. To this end, techniques including multipolar force fields, (adiabatic) reactive molecular dynamics and neural network-based potential energy surfaces are further developed and used. Multipole force fields will be extended to treat general spectroscopic applications (1- and 2-dimensional infrared spectroscopy), using fluctuating multipoles and describing the energetics of the nuclear degrees of freedom with reproducing kernels. Applications include spectroscopic probes such as -CO, -NO and -N3 for which accurate, fully dimensional potential energy surfaces can be calculated. This will be used to characterize the site-specific dynamics and functional motions of proteins such as insulin, lysozyme, myoglobin and nitrophorin in solution. For insulin, analysis of motions at the dimerization interface will be used to quantify the physiologically relevant monomer/dimer equilibrium which is difficult to do with experimentally established, thermodynamic approaches. To account for vibrational coherences, partial linearized density matrix (PLDM) propagation will be generalized for vibrational dynamics (vPLDM). Nitrosylation of nitrophorin will investigate molecular determinants of NO-signaling in a protein. To study chemical reactions in the gas phase we will use machine learning within the PhysNet neural network architecture to generate fully-dimensional, reactive potential energy surfaces. Here, applications focus on systems relevant to atmospheric chemistry, including isomerization and decomposition reactions of acetaldehyde and pyruvic acid for which fragmentation patterns and final state distributions are important for subsequent reactions. In a next step, PhysNet will be used to investigate double proton transfer in the gas phase and in solution with the aim to characterize the role of solvent in chemical reactions at a molecular level. The present proposal involves two research themes: 1) reactive simulations in the gas- and condensed phase and 2) computational vibrational spectroscopy which both require accurate representations of the intermolecular interactions.
Small-Molecule reactions relevant to the hypersonic flight regime Research Project | 1 Project MembersNo Description available
Small-Molecule Reactions Relevant to the Hypersonic Flight Regime Research Project | 1 Project MembersNo Description available
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.
Computational Assessment of Therapeutic Insulins Research Project | 1 Project MembersNo Description available
