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

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

(2017) Padmabati Mondal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Interpretation of Metastable States in Myoglobin-NO

(2016) Maksym Soloviov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2016) Florent Hédin et al.   Journal of Chemical Information and Modeling

Searching the Force Field Electrostatic Multipole Parameter Space

(2016) Sofie Jakobsen et al.   Journal of Chemical Theory and Computation

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

(2016) Krystel El Hage et al.   Journal of Chemical Theory and Computation

Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning

(2015) Maxim V. Ivanov et al.   JOURNAL OF CHEMICAL PHYSICS

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

(2015) Qiantao Wang et al.   Journal of Chemical Theory and Computation

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts

(2014) Qi Gao et al.   CHEMICAL PHYSICS LETTERS

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

(2014) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Mike Devereux et al.   Journal of Chemical Theory and Computation

Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure

(2014) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

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

(2014) Mike Devereux et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Polarizable Six-Point Water Models from Computational and Empirical Optimization

(2014) Philipp Tröster et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations

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

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

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

Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions

(2013) Ramu Anandakrishnan et al.   PLoS One

Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents

(2012) William L. Jorgensen et al.   Journal of Chemical Theory and Computation

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

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

Derivative-free optimization: a review of algorithms and comparison of software implementations

(2012) Luis Miguel Rios et al.   JOURNAL OF GLOBAL OPTIMIZATION

Molecular Dynamics of β-Hairpin Models of Epigenetic Recognition Motifs

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

Electrostatic Damping Functions and the Penetration Energy

(2011) Anthony J. Stone   JOURNAL OF PHYSICAL CHEMISTRY A

Differential Evolution: A Survey of the State-of-the-Art

(2010) Swagatam Das et al.   IEEE TRANSACTIONS ON EVOLUTIONARY COMPUTATION

Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure

(2010) N. Gresh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2008) Nuria Plattner et al.   BIOPHYSICAL JOURNAL

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

(2008) Timothy C. Lillestolen et al.   CHEMICAL COMMUNICATIONS

σ-hole bonding between like atoms; a fallacy of atomic charges

(2008) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING