The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate

New QM/MM implementation of the DFTB3 method in the gromacs package

(2015) Tomáš Kubař et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation

(2015) David Adrian Saez et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction

(2015) Jianyu Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization

(2015) Jeronimo Lameira et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Insights into the chemical meanings of the reaction electronic flux

(2015) Christophe Morell et al.   THEORETICAL CHEMISTRY ACCOUNTS

Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

(2014) Jing Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

Mechanistic Diversity of RadicalS-Adenosylmethionine (SAM)-dependent Methylation

(2014) Matthew R. Bauerle et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux

(2014) Santanab Giri et al.   JOURNAL OF MOLECULAR MODELING

The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1

(2014) Esteban Vöhringer-Martinez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase

(2014) Rafael García-Meseguer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent effects on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride

(2014) Timm Lankau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and Testing

(2013) Shuai Liang et al.   Journal of Chemical Theory and Computation

How Does Pin1 Catalyze the Cis–Trans Prolyl Peptide Bond Isomerization? A QM/MM and Mean Reaction Force Study

(2012) Esteban Vöhringer-Martinez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The mean reaction force: A method to study the influence of the environment on reaction mechanisms

(2011) Esteban Vöhringer-Martinez et al.   JOURNAL OF CHEMICAL PHYSICS

An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

(2011) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Enzymatic Methyl Transfer: Role of an Active Site Residue in Generating Active Site Compaction That Correlates with Catalytic Efficiency

(2011) Jianyu Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The reaction electronic flux in chemical reactions

(2011) María Luisa Cerón et al.   Science China-Chemistry

The mechanism of the interstellar isomerization reaction HOC+→HCO+ catalyzed by H2: New Insights from the reaction electronic flux

(2009) Stefan Vogt-Geisse et al.   JOURNAL OF CHEMICAL PHYSICS

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening

(2009) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

(2009) Sofie Van Damme et al.   Journal of Chemical Theory and Computation

Steric Effects and Solvent Effects on SN2 Reactions

(2009) Yongho Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Eliminating the domain error in local explicitly correlated second-order Møller–Plesset perturbation theory

(2008) Hans-Joachim Werner   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation regions within a localized molecular orbital approach

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

(2008) Eleonora Echegaray et al.   JOURNAL OF PHYSICAL CHEMISTRY A

VBSM: A Solvation Model Based on Valence Bond Theory†

(2008) Peifeng Su et al.   JOURNAL OF PHYSICAL CHEMISTRY A