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Research article

First published 2002-8

Physical Principles of Constructing Hybrid QM/MM Methods

Andrei L. Tchougréeff, Andrei M. Tokmachev

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2017-11

Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platforms

Sebastião Miranda, Jonas Feldt, Frederico Pratas [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2007-7

Theoretical Study of Kinetics and Mechanism of Reactions of Hydroxylamine and Amineoxide Anion with Methyl Iodide in Gas and Aqueous Phases

M. Haqghu, M. Irani, M. R. Gholami

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2015-1

A Qm/Mm Study of No Oxidation on the Nanocrystalline Surface of Tungsten Oxide

Mohammad Izadyar, Rahim Balgerdi

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2017-9

On Searching for a Stepwise Channel for the Mechanism of a 1,3-Dipolar Cycloaddition between a Thiocarbonyl S -Oxide and C 20 Fullerene using Born–Oppenheimer ab Initio QM/MM Molecular Dynamics

Ali Asghar Gouran, Sakineh Asghari

Progress in Reaction Kinetics and Mechanism

Open access

Research article

First published 2021-1

Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations

Hadieh Monajemi, Sharifuddin M Zain

Journal of Chemical Research

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Research article

First published 2002-8

Modelling of the isotopic exchange reaction of lithium ion complexed by crown-ethers in vacuum and in ethanol

C. Millot, F. Dehez

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2003-2

How Well Does Charge Reparametrisation Account for Solvent Screening in Molecular Mechanics Calculations? The Example of Myosin

Sonja M. Schwarzl, Danzhi Huang, Jeremy C. Smith [...]

In Silico Biology

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Research article

First published 2014-8

Comparative Studies on the Discrepant Fragmentation Mechanisms of the Gly-Asp-Gly-Arg and Arg-Gly-Asp-Gly: Evidence for the Mobile Proton Model

Jinhu Wang, Wei Song, Xinxin Hu [...]

European Journal of Mass Spectrometry

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Research article

First published 2016-03

Tuning Cysteine Reactivity and Sulfenic Acid Stability by Protein Microenvironment in Glyceraldehyde-3-Phosphate Dehydrogenases of Arabidopsis thaliana

Mirko Zaffagnini, Simona Fermani, Matteo Calvaresi [...]

Antioxidants & Redox Signaling

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