Title	Publication Date	Language	Citations
Guest Editorial	2012/04/01	English
Guest Editorial	2015/02/05	English
Styrene and ethylbenzene absorption in ionic liquids: comparing DFT affinity calculations with experimental data	2013/02/01	English
Shear rate dependence of free energy barrier height for phenyl ring rotations in polystyrene based on non-equilibrium molecular dynamics simulations	2012/11/01	English
Editorial Board	2012/12/01	English
Prediction of the functional consequences of single amino acid substitution in human cytochrome P450	2012/12/01	English
Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke	2012/12/01	English
Simulation of steered molecular dynamics on the exploration of the dynamic structure of HIV-1 protease	2012/04/01	English
Effect of temperature, Si/Al and metal loading on the positioning of Pt atoms in MOR-type zeolites	2012/04/01	English
Influences of phosphorylation on Thr14/Tyr15 in CDK5 in the presence of roscovitine/ATP and HHASPRK	2012/03/01	English
Editorial Board	2013/12/01	English
Recent advances in the molecular simulation of adsorption	2014/02/05	English
Chemometric modelling of triphenylmethyl derivatives as potent anticancer agents	2014/01/14	English
Insight into molecular mechanism underlying the transesterification catalysed by penicillin G amidase (PGA) using a combination protocol of experimental assay and theoretical analysis	2014/01/13	English
The derivatives of oseltamivir design passing through the important cleft of neuraminidase against influenza virus by de novo design	2013/12/06	English
Explanation of enantioseparation of amino acid derivatives in gas chromatography	2011/12/01	English
Van der Waals type equation of state for Lennard-Jones fluid and the fluctuation of the potential energy by molecular dynamics simulations	2012/04/01	English
Quantitative structure–cytotoxicity relationships (QSCR) for semi-synthetic Taxoteres against cancer cell lines	2011/11/01	English
Theoretical studies on heats of formation of chlorinated and fluorinated benzene derivatives	2011/11/01	English
Molecular dynamics study of the human insulin B peptide SHLVEALYLVCGERGG complexed with HLA-DQ8 reveals important hydrogen bond interactions	2011/09/01	English
A theoretical study on the structures, thermodynamic properties and detonation performances of azidamines	2011/09/01	English
Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations	2003/01/01
Application of the Free Energy Calculations to Study Drug-enzyme and Drug-dna Complexes	2002/01/01	English
Effect of Catalyst Preparation on Carbon Nanotube Growth	2003/08/01
Chemical engineers at the frontiers of computational biology	2006/03/01	English
Biological network analyses: computational genomics and systems approaches	2006/03/01	English
Guest editorial: Nanobiology	2006/09/01	English
Deactivation mechanisms of triplet excited state hypericin by β-carotene	2009/04/01	English
Theoretical analysis of the deactivation reactions of triplet state riboflavin by hydroxycinnamic acid derivatives	2008/08/01	English
Molecular modelling of N,N-disubstituted hydrazine phosphorus-containing dendrimers of the fourth generation	2008/09/01	English