List of works by Markus Meuwly

2D IR spectra of cyanide in water investigated by molecular dynamics simulations.

scientific article

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations

scientific article published on 16 September 2014

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

scientific article published on 20 July 2016

A combined experimental and computational study of dihydrido(phosphinooxazoline)iridium complexes

scientific article published in November 2004

A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks.

scientific article

A comparison of the dynamic behavior of monomeric and dimeric insulin shows structural rearrangements in the active monomer

scientific article published on 01 September 2004

A constant entropy increase model for the selection of parallel tempering ensembles

scientific article published on 01 May 2008

A generalized reactive force field for nonlinear hydrogen bonds: hydrogen dynamics and transfer in malonaldehyde

scientific article published on August 2010

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

scientific article published on 01 June 2018

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.

scientific article published in August 2014

Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions

scientific article published on 11 August 2020

Adsorption of acridine orange at a C8,18/water/acetonitrile interface

scientific article published on 09 August 2007

All-atom simulations of structures and energetics of c-di-GMP-bound and free PleD.

scientific article published on 29 September 2007

Allosteric control of cyclic di-GMP signaling

scientific article

An efficient water force field calibrated against intermolecular THz and Raman spectra

article published in 2018

Analogy of the coordination chemistry of alkaline earth metal and lanthanide Ln(2+) ions: the isostructural zoo of mixed metal cages [IM(OtBu)4{Li(thf)}4(OH)] (M=Ca, Sr, Ba, Eu), [MM'6(OPh)8(thf)6] (M=Ca, Sr, Ba, Sm, Eu, M'=Li, Na), and their deriva

scientific article published on 01 January 2007

Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin

scientific article published on 01 October 2009

Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields

scientific article published on 01 November 2009

Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence

scientific article published on 28 April 2012

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

scientific article published on 01 July 2008

Atomistic simulation of NO dioxygenation in group I truncated hemoglobin.

scientific article published in March 2010

Atomistic simulations of CO vibrations in ices relevant to astrochemistry

scientific article published in June 2008

Atomistic simulations of reactive processes in the gas- and condensed-phase

article published in 2012

CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function

scholarly article

CO-dynamics in the active site of cytochrome c oxidase

scientific article published on 01 April 2014

Charge Transfer Pathways in Three Isomers of Naphthalene-Bridged Organic Mixed Valence Compounds

scientific article published on 29 December 2015

Charge migration and charge transfer in molecular systems.

scientific article published in November 2017

Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment

scientific article published on June 2016

Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime

scientific article published on 01 March 2015

Communication: Vibrational relaxation of CO(1Σ) in collision with Ar(1S) at temperatures relevant to the hypersonic flight regime

scientific article

Competitive reaction pathways in vibrationally induced photodissociation of H2SO4.

scientific article

Computational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in Water

scientific article published on 11 April 2014

Computational analysis of methyl transfer reactions in dengue virus methyltransferase

scientific article published on 21 May 2014

Computational spectroscopy and reaction dynamics

scientific article published in January 2011

Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime

scientific article published on 01 October 2014

Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations

scientific article published in December 2015

Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations

scientific article published on 5 January 2017

Coupled protein-ligand dynamics in truncated hemoglobin N from atomistic simulations and transition networks

scientific article published on 16 September 2014

Deriving static atomic multipoles from the electrostatic potential

scientific article published on 5 December 2013

Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices

scientific article published on 01 January 2014

Diffusive dynamics on multidimensional rough free energy surfaces.

scientific article published in October 2007

Direct Comparison of Experimental and Calculated NMR Scalar Coupling Constants for Force Field Validation and Adaptation

scientific article published on 01 November 2008

Double proton transfer in the isolated and DNA-embedded guanine-cytosine base pair

scientific article published in September 2004

Dynamics and Infrared Spectrocopy of Monomeric and Dimeric Wild Type and Mutant Insulin

scientific article published on 27 November 2020

Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces

scientific article published in January 2013

Dynamics of Water Filaments in Disordered Environments ⬇️

scientific article published on September 30, 2010

Dynamics of water/methanol mixtures at functionalized chromatographic interfaces

scientific article published on 22 August 2012

Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics

scientific article published on 09 June 2020

Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin

scientific article published on 21 February 2019

Energetics and dynamics in MbCN: CN--vibrational relaxation from molecular dynamics simulations

scientific article published on 01 January 2007

Erratum: "Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations" [Struct. Dyn. 2, 035102 (2015)]

scientific article (publication date: September 2016)

Erratum: Publisher's Note: "Implications of short time scale dynamics on long time processes" (Struct. Dyn. 4, 061507 (2017)].

scientific article published on 12 January 2018

Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation

scientific article published on 01 June 2019

Experimental and theoretical study of helium broadening and shift of HCO+ rotational lines

scientific article published on 01 October 2008

Experimental and theoretical study of the broadening and shifting of N2H+ rotational lines by helium

scientific article published on 01 October 2010

Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins.

scientific article published on February 2010

Exploring copper(I)-based dye-sensitized solar cells: a complementary experimental and TD-DFT investigation.

scientific article published on 4 October 2012

Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.

scientific article published on 14 November 2016

Ferric and ferrous iron in nitroso-myoglobin: computer simulations of stable and metastable States and their infrared spectra

scientific article published on 01 March 2007

Finite-temperature quantum simulations of mixed rare gas clusters

scientific article published on 01 June 2010

Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations.

scientific article

Force field optimization using dynamics and ensemble averaged data: vibrational spectra and relaxation in bound MbCO.

scientific article

Force field refinement from NMR scalar couplings

Formation and Stabilization of Ground and Excited-State Singlet O2 upon Recombination of 3P Oxygen on Amorphous Solid Water

scientific article published on 04 March 2020

Free-energy barriers in MbCO rebinding.

scientific article published in September 2005

From in silica to in silico: retention thermodynamics at solid-liquid interfaces

scientific article published on 01 July 2018

HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation.

scientific article published on 15 February 2016

Harmonic bath averaged Hamiltonian: an efficient tool to capture quantum effects of large systems

scientific article published on 10 August 2012

Hierarchical Numerical Solution of Smoluchowski Equations with Rough Potentials

scientific article published on 01 March 2005

Higher order multipole moments for molecular dynamics simulations

scientific article published on 5 March 2009

How inaccuracies in protein structure models affect estimates of protein-ligand interactions: computational analysis of HIV-I protease inhibitor binding.

scientific article

Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)4].

scientific article published on 28 August 2017

Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

scientific article published in December 2013

Hydrogen-bond and solvent dynamics in transition metal complexes: a combined simulation and NMR-investigation.

scientific article published on 29 November 2012

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

scientific article published on 06 June 2016

Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies

scientific article published on 21 July 2021

Implications of short time scale dynamics on long time processes.

scientific article published in November 2017

Importance of individual side chains for the stability of a protein fold: computational alanine scanning of the insulin monomer

scientific article published on 01 November 2006

Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone

scientific article published on 07 July 2015

Infrared predissociation spectra of Nen–HN2+ clusters (n=1–5)

Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2'-bipyridine)iron(II)

scientific article published on 05 January 2016

Insulin: a model system for nanomedicine?

scientific article published on October 2006

Intermolecular potential energy surfaces and bound states in F–HF

article by Markus Meuwly & Jeremy Hutson published 8 January 2000 in Journal of Chemical Physics

Investigating the relationship between infrared spectra of shared protons in different chemical environments: a comparison of protonated diglyme and protonated water dimer

scientific article published on 13 February 2007

Investigation of glucose binding sites on insulin

scientific article published in May 2004

Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces

scientific article published on 01 June 2020

Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N.

scientific article published on 22 January 2018

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

scientific article published on 01 January 2014

Kinetic isotope effects and how to describe them

scientific article published in November 2017

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.

scientific article published on 20 November 2013

Ligand and interfacial dynamics in a homodimeric hemoglobin

scientific article published on January 2016

Ligand dynamics in myoglobin: calculation of infrared spectra for photodissociated NO.

scientific article published in November 2004

Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobin

scientific article published on 01 November 2009

Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system.

scientific article

Long-range versus short-range effects in cold molecular ion-neutral collisions

scientific article published on 28 November 2019

ML Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL and PhysNet

scientific article published on 24 September 2020

Machine Learning for Chemical Reactions

scientific article published in 2021

Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions

scientific article published on 23 July 2020

Microsolvation of the ammonium ion in argon: infrared spectra of NH4+Arn complexes (n = 1–7)

Mid‐infrared spectra of the proton‐bound complexes Nen–HCO+ (n=1,2)

article by Sergey A. Nizkorodov et al published August 1996 in Journal of Chemical Physics

Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N.

scientific article

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.

scientific article

Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction

scientific article published on 04 January 2019

Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

scientific article published on 06 February 2009

Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces

scientific article published on 5 September 2017

Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling

scientific article published on 29 March 2018

Molecular dynamics simulation of nitric oxide in myoglobin

scientific article published on 28 March 2012

Molecular dynamics simulations of CN- dynamics and spectroscopy in myoglobin

scientific article published on 01 May 2007

Morphing ab initio potentials: A systematic study of Ne–HF

Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions.

scientific article published on 28 February 2018

Multipolar Force Fields and Their Effects on Solvent Dynamics around Simple Solutes

scientific article published on 28 January 2015

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

scientific article published on 15 February 2013

Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk

scientific article published on 07 November 2019

Multisurface Adiabatic Reactive Molecular Dynamics.

scientific article published on 21 March 2014

N3 +: Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

scientific article published on 01 July 2020

NO rebinding to myoglobin: a reactive molecular dynamics study

scientific article published on 01 July 2002

Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces

scientific article published on 11 November 2019

Neural network potentials for chemistry: concepts, applications and prospects

scientific article published in January 2023

New experimental and theoretical results for argon broadening and shift of HCO+ rotational lines

scientific article published on 01 August 2006

Nitric oxide dynamics in truncated hemoglobin: docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations

scientific article published on March 2009

Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics

scientific article published on 01 July 2020

Nonadiabatic effects in electronic and nuclear dynamics

scientific article published in November 2017

O2 formation in cold environments

scientific article published on 01 March 2019

OH-Stretching Overtone Induced Dynamics in HSO3F from Reactive Molecular Dynamics Simulations

scientific article published on 15 June 2017

Of Chains and Rings: Synthetic Strategies and Theoretical Investigations for Tuning the Structure of Silver Coordination Compounds and Their Applications.

scientific article published on 25 May 2010

On the influence of semirigid environments on proton transfer along molecular chains

scientific article published on 01 April 2004

On the influence of the local environment on the CO stretching frequencies in native myoglobin: assignment of the B-states in MbCO

scientific article published on 01 October 2006

On the role of nonbonded interactions in vibrational energy relaxation of cyanide in water

scientific article published on 04 May 2011

Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping

scientific article published on 22 August 2013

Oxygen migration pathways in NO-bound truncated hemoglobin

scientific article published on 19 November 2012

Palladium-catalyzed allylic substitution: reversible formation of allyl-bridged dinuclear palladium(I) complexes

scientific article published on 01 January 2007

Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone

scientific article published on 12 August 2020

Perspective: THz-driven nuclear dynamics from solids to molecules.

scientific article published in November 2017

Photodissociation dynamics of ClCN at different wavelengths

scientific article

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

scientific article published on 14 May 2019

Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges

scientific article published on 27 November 2020

Potential energy surface and molecular dynamics of MbNO: existence of an unsuspected FeON minimum

scientific article published on 01 November 2005

Potential energy surfaces and bound states for the open-shell van der Waals cluster Br–HF

article by Markus Meuwly & Jeremy Hutson published November 2003 in Journal of Chemical Physics

Potential energy surfaces and properties of the Br–HBr complex

article

Predictions of microwave and far-infrared transitions in He-H+2

scientific article

Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy

scientific article published on 18 July 2019

Quantifying the importance of protein conformation on ligand migration in myoglobin

scientific article published on January 2012

Quantitative analysis of ligand migration from transition networks

scientific article

Quantitative atomistic simulations of reactive and non-reactive processes

scientific article published on 01 September 2014

Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2+ collisions.

scientific article published on 17 October 2017

Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

scientific article published on 24 December 2014

Reaction dynamics: rules change with molecular size

scientific article published on 17 January 2012

Reaction-pathway selection in the structural dynamics of a heme protein

scientific article

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

scientific article published on 01 September 2019

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime

scientific article published on 6 January 2017

Reactive force fields for proton transfer dynamics

scientific article published in May 2008

Realistic energy surfaces for real-world systems: an IMOMO CCSD(T):DFT scheme for rhodium-catalyzed hydroformylation with the 6-DPPon ligand

scientific article published on 14 October 2013

Reply to the comment on “The ν3 infrared spectrum of the HeNH4+ complex”

Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin

scientific article published on 01 September 2015

Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'.

scientific article published on 20 June 2019

Sampling reactive regions in phase space by following the minimum dynamic path

scientific article published on 01 February 2019

Scoring multipole electrostatics in condensed-phase atomistic simulations

scientific article

Selective hyperfine excitation of N2H+ by He: potential energy surface, cross sections, and propensity rules

scientific article

Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time.

scientific article published on 14 March 2016

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

scientific article published on June 2015

Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase.

scientific article published on 27 March 2018

Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulations.

scientific article published on 15 July 2008

Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules.

scientific article published in October 2014

Spatial averaging for small molecule diffusion in condensed phase environments

scientific article published on 01 July 2010

Spectroscopy and dynamics of double proton transfer in formic acid dimer

article

Stability and dynamics of cyclic diguanylic acid in solution

scientific article

Structural Interpretation of Metastable States in Myoglobin-NO.

scientific article published on 13 July 2016

Structural and spectroscopic characterization of mixed planetary ices

scientific article published on January 2010

Structural assignment of spectra by characterization of conformational substates in bound MbCO.

scientific article published on June 2009

Structural characterization of spectroscopic substates in carbonmonoxy neuroglobin

scientific article published on 01 January 2011

Structural identification of spectroscopic substates in neuroglobin

scientific article

Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography.

scientific article

Structure and dynamics of solvent shells around photoexcited metal complexes

scientific article published in May 2013

Structure, spectroscopy and dynamics of layered H2O and CO2 ices

scientific article published on 16 October 2012

Structures and dynamics of protonated ammonia clusters

scientific article published on 01 December 2005

Study of the insulin dimerization: binding free energy calculations and per-residue free energy decomposition

scientific article published in October 2005

Studying reactive processes with classical dynamics: rebinding dynamics in MbNO.

scientific article

Temperature dependence of the heat diffusivity of proteins

scientific article published on 02 November 2011

The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

scientific article published on 01 September 2018

The N(4S) + O2(X3Σ) ↔ O(3P) + NO(X2Π) reaction: thermal and vibrational relaxation rates for the 2A', 4A' and 2A'' states

scientific article published on 01 February 2020

The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers

scientific article published on 03 July 2018

The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates

scientific article published in January 2014

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

scientific article published on 03 August 2023

The first supramolecular orthovanadate receptor -- structural mimics of vanadium haloperoxidase

scientific article published on 01 November 2004

The origin of the low-spin character of the resting state of cytochrome P450cam investigated by means of active site analogues.

scientific article published on June 2003

The potential energy surface and near-dissociation states of He-H2+

article

The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin

scientific article

Theoretical and computational chemistry

scientific article published on January 2010

Theoretical investigation of infrared spectra and pocket dynamics of photodissociated carbonmonoxy myoglobin

scientific article

Theoretical investigations of Ferredoxin I: the possible role of internal water molecules on the coupled electron proton transfer reaction

scientific article published on 01 January 2003

Theoretical investigations on Azotobacter vinelandii ferredoxin I: effects of electron transfer on protein dynamics

scientific article

Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

scientific article published on 15 April 2020

Tomography of Feshbach resonance states

scientific article published on 06 April 2023

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.

scientific article

Toward a Broadly Applicable Force Field for d(6)-Piano Stool Complexes.

scientific article published on 12 April 2013

Toward force fields for atomistic simulations of iridium-containing complexes.

scientific article published on 24 October 2013

Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models

scientific article published on 08 May 2021

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

scientific article published in November 2017

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

article published in 2018

Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate

scientific article published on 9 June 2017

Vibrational Spectroscopy of N3- in the Gas and Condensed Phase

scientific article published on 03 April 2019

Vibrational Stark spectroscopy for assessing ligand-binding strengths in a protein.

scientific article published on 12 June 2017

Vibrational relaxation and energy migration of N-methylacetamide in water: the role of nonbonded interactions

scientific article published on 02 February 2015

Vibrationally induced dissociation of sulfuric acid (H2SO4)

scientific article published on 30 November 2011

Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin

scientific article published on 26 June 2020

Water-assisted proton transfer in ferredoxin I

scientific article

pH-dependent coordination of Ag(I) ions by histidine: experiment, theory, and a model for SilE.

scientific article published on 13 December 2012

Paulina is supported by:

About Paulina

Help