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

Solvation thermodynamics and heat capacity of polar and charged solutes in water

(2013) Felix Sedlmeier et al.   JOURNAL OF CHEMICAL PHYSICS

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

Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations

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

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

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

Reorientation and Allied Dynamics in Water and Aqueous Solutions

(2011) Damien Laage et al.   Annual Review of Physical Chemistry

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

Structural and spectroscopic characterization of mixed planetary ices

(2010) Nuria Plattner et al.   FARADAY DISCUSSIONS

Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field

(2010) Christopher M. Baker et al.   Journal of Chemical Theory and Computation

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Nuria Plattner et al.   BIOPHYSICAL JOURNAL

On the origin of the electrostatic potential difference at a liquid-vacuum interface

(2008) Edward Harder et al.   JOURNAL OF CHEMICAL PHYSICS

Polyionic Charge Density Plays a Key Role in Differential Recognition of Mobile Ions by Biopolymers

(2008) Alexey Savelyev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B