Search Results - "Meuwly, Markus"

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges by Unke, Oliver T, Meuwly, Markus

“…In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio…”
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Computational Vibrational Spectroscopy by Meuwly, Markus

“…Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas and the condensed phase. This…”
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Interaction at a distance: Xenon migration in Mb by Turan, Haydar Taylan, Boittier, Eric, Meuwly, Markus

“…The transport of ligands, such as NO or O , through internal cavities is essential for the function of globular proteins, including hemoglobin, myoglobin (Mb),…”
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Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces by Käser, Silvan, Unke, Oliver T, Meuwly, Markus

“…The 'in silico' exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a…”
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Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size by El Hage, Krystel, Hédin, Florent, Gupta, Prashant K, Meuwly, Markus, Karplus, Martin

“…Recent molecular dynamics (MD) simulations of human hemoglobin (Hb) give results in disagreement with experiment. Although it is known that the unliganded…”
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Long-range versus short-range effects in cold molecular ion-neutral collisions by Dörfler, Alexander D., Eberle, Pascal, Koner, Debasish, Tomza, Michał, Meuwly, Markus, Willitsch, Stefan

“…The investigation of cold interactions between ions and neutrals has recently emerged as a new scientific frontier at the interface of physics and chemistry…”
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Vibrational Spectroscopy of N3 – in the Gas and Condensed Phase by Salehi, Seyedeh Maryam, Koner, Debasish, Meuwly, Markus

“…Azido-derivatized amino acids are potentially useful, positionally resolved spectroscopic probes for studying the structural dynamics of proteins and…”
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Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin by Soloviov, Maksym, Meuwly, Markus

“…Multidimensional potential energy surfaces based on reproducing kernel-interpolation are employed to explore the energetics and dynamics of free and bound…”
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Cross-Correlated Motions in Azidolysozyme by Salehi, Seyedeh Maryam, Meuwly, Markus

“…The changes in the local and global dynamics of azide-labelled lysozyme compared with that of the wild type protein are quantitatively assessed for all alanine…”
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Charge migration and charge transfer in molecular systems by Wörner, Hans Jakob, Arrell, Christopher A., Banerji, Natalie, Cannizzo, Andrea, Chergui, Majed, Das, Akshaya K., Hamm, Peter, Keller, Ursula, Kraus, Peter M., Liberatore, Elisa, Lopez-Tarifa, Pablo, Lucchini, Matteo, Meuwly, Markus, Milne, Chris, Moser, Jacques-E., Rothlisberger, Ursula, Smolentsev, Grigory, Teuscher, Joël, van Bokhoven, Jeroen A., Wenger, Oliver

“…The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60…”
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Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide‑I IR Spectroscopy by Desmond, Jasmine L, Koner, Debasish, Meuwly, Markus

“…The monomer–dimer equilibrium for insulin is one of the essential steps in forming the receptor-binding competent monomeric form of the hormone. Despite this…”
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Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate by Xu, Zhen-Hao, Meuwly, Markus

“…The dynamics and infrared spectroscopic signatures of proton transfer in protonated oxalate (p–Oxa) are studied using classical and quantum dynamics. The…”
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Energy Redistribution Following CO2 Formation on Cold Amorphous Solid Water by Upadhyay, Meenu, Meuwly, Markus

“…The formation of molecules in and on amorphous solid water (ASW) as it occurs in interstellar space releases appreciable amounts of energy that need to be…”
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The Role of Higher CO-Multipole Moments in Understanding the Dynamics of Photodissociated Carbonmonoxide in Myoglobin by Plattner, Nuria, Meuwly, Markus

“…The influence of electrostatic multipole moments up to hexadecapole on the dynamics of photodissociated carbon monoxide (CO) in myoglobin is investigated. The…”
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Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations by Bereau, Tristan, Kramer, Christian, Meuwly, Markus

“…Multipole (MTP) electrostatics provides the means to describe anisotropic interactions in a rigorous and systematic manner. A number of earlier molecular…”
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On the Role of Nonbonded Interactions in Vibrational Energy Relaxation of Cyanide in Water by Lee, Myung Won, Meuwly, Markus

“…The vibrationally excited cyanide ion (CN–) in H2O or D2O relaxes back to the ground state within several tens of picoseconds. Pump–probe infrared spectroscopy…”
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Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces by El Hage, Krystel, Gupta, Prashant Kumar, Bemish, Raymond, Meuwly, Markus

“…Despite considerable effort, a molecular-level understanding of the mechanisms governing adsorption/desorption in reversed-phase liquid chromatography is still…”
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Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes by Markus Meuwly

“…The interpretation of physico-chemical observables in terms of atomic motions is one of the primary objectives of atomistic simulations. Trajectories from a…”
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Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone by Howard, Daryl L, Kjaergaard, Henrik G, Huang, Jing, Meuwly, Markus

“…The infrared and near-infrared spectra of acetylacetone, acetylacetone-d 8, and hexafluoroacetylacetone are characterized from experiment and computations at…”
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Machine Learning for Chemical Reactions by Meuwly, Markus

“…Machine learning (ML) techniques applied to chemical reactions have a long history. The present contribution discusses applications ranging from small molecule…”
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