Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

(2015) Timothy J. Giese et al.   Journal of Chemical Theory and Computation

Recent Advances toward a General Purpose Linear-Scaling Quantum Force Field

(2014) Timothy J. Giese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl− attack on CH3Cl

(2014) Erich R. Kuechler et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

(2014) Timothy J. Giese et al.   Journal of Chemical Theory and Computation

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

(2014) Robin Chaudret et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The development and validation of a pseudoatoms approach for combined quantum mechanics and molecular mechanics calculations of polypeptide

(2014) Zhiqiang Zhang et al.   Computational and Theoretical Chemistry

Determination of Henry’s Law Constants Using Internal Standards with Benchmark Values

(2013) Michael H. Hiatt   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Roadmaps through Free Energy Landscapes Calculated Using the Multidimensional vFEP Approach

(2013) Tai-Sung Lee et al.   Journal of Chemical Theory and Computation

A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations

(2012) Tai-Sung Lee et al.   Journal of Chemical Theory and Computation

Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems

(2012) Kyoyeon Park et al.   Journal of Chemical Theory and Computation

A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions

(2012) Guanhua Hou et al.   Journal of Chemical Theory and Computation

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

(2012) Steve Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Simulations of RNA 2′-O-Transesterification Reaction Models in Solution

(2012) Brian K. Radak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

(2011) Jens Antony et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Active Participation of the Mg2+Ion in the Reaction Coordinate of RNA Self-Cleavage Catalyzed by the Hammerhead Ribozyme

(2010) Kin-Yiu Wong et al.   Journal of Chemical Theory and Computation

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter

(2010) Steven O. Nielsen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

(2010) François-Yves Dupradeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM

(2009) Pavel Banáš et al.   METHODS

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Extension of a Temperature-Dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur

(2008) Adam C. Chamberlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung 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

Role of Mg2+in Hammerhead Ribozyme Catalysis from Molecular Simulation

(2008) Tai-Sung Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational enzymology: insight into biological catalysts from modelling

(2008) Marc W. van der Kamp et al.   NATURAL PRODUCT REPORTS

Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

(2007) Marc A. van Bochove et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY