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

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

(2013) Myung Won Lee et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Christian Kramer et al.   Journal of Chemical Theory and Computation

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations

(2013) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Toward force fields for atomistic simulations of iridium-containing complexes

(2013) Franziska D. Hofmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations

(2013) Tristan Bereau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2013) Myung Won Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Christian Kramer et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics of β-Hairpin Models of Epigenetic Recognition Motifs

(2012) Xiange Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Automation of AMOEBA polarizable force field parameterization for small molecules

(2012) Johnny C. Wu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Pressure-Promoted CH···O Hydrogen Bonds in Formamide Aggregates

(2011) Roman Gajda et al.   CRYSTAL GROWTH & DESIGN

On the Role of Nonbonded Interactions in Vibrational Energy Relaxation of Cyanide in Water

(2011) Myung Won Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarizable Water Networks in Ligand–Metalloprotein Recognition. Impact on the Relative Complexation Energies of Zn-Dependent Phosphomannose Isomerase withd-Mannose 6-Phosphate Surrogates

(2011) Nohad Gresh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO

(2010) Michael Devereux et al.   Journal of Chemical Information and Modeling

Role of Cation Polarization inholo-andhemi-Directed [Pb(H2O)n]2+Complexes and Development of a Pb2+Polarizable Force Field

(2010) Mike Devereux et al.   Journal of Chemical Theory and Computation

Development of CHARMM Polarizable Force Field for Nucleic Acid Bases Based on the Classical Drude Oscillator Model

(2010) Christopher M. Baker et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polarizable Water Molecules in Ligand−Macromolecule Recognition. Impact on the Relative Affinities of Competing Pyrrolopyrimidine Inhibitors for FAK Kinase

(2010) Benoit de Courcy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Ivan Tubert-Brohman et al.   Journal of Chemical Theory and Computation

Application of Multipolar Charge Models and Molecular Dynamics Simulations to Study Stark Shifts in Inhomogeneous Electric Fields†

(2009) Michael Devereux et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Role of Higher CO-Multipole Moments in Understanding the Dynamics of Photodissociated Carbonmonoxide in Myoglobin

(2008) Nuria Plattner et al.   BIOPHYSICAL JOURNAL

Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?

(2008) Benoit de Courcy et al.   Journal of Chemical Theory and Computation

The importance of multipole moments when describing water and hydrated amino acid cluster geometry

(2008) Majeed Shaik et al.   MOLECULAR PHYSICS