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Computational chemistry

Molecular dynamic (MD) studies on Gln233Arg (rs1137101) polymorphism of leptin receptor gene and associated variations in the anthropometric and metabolic profiles of Saudi women

Maha Daghestani, Rituraj Purohit, [ ... ], Arjumand Warsy

The ability of locked nucleic acid oligonucleotides to pre-structure the double helix: A molecular simulation and binding study

You Xu, Olof Gissberg, [ ... ], Alessandra Villa

The structural basis of unique substrate recognition by Plasmodium thymidylate kinase: Molecular dynamics simulation and inhibitory studies

Mahmoud Kandeel, Yukio Kitade, Abdulla Al-Taher, Mohammed Al-Nazawi

Potential off-target effects of beta-blockers on gut hormone receptors: In silico study including GUT-DOCK—A web service for small-molecule docking

Pawel Pasznik, Ewelina Rutkowska, [ ... ], Dorota Latek

Potent, multi-target serine protease inhibition achieved by a simplified β-sheet motif

Xingchen Chen, Blake T. Riley, [ ... ], Jonathan M. Harris

Design, expression and functional characterization of a thermostable xylanase from Trichoderma reesei

Jun He, Feng Tang, [ ... ], Feng Yu

Characterisation of a type II functionally-deficient variant of alpha-1-antitrypsin discovered in the general population

Mattia Laffranchi, Emma L. K. Elliston, [ ... ], Annamaria Fra

Energy landscape for the insertion of amphiphilic nanoparticles into lipid membranes: A computational study

Reid C. Van Lehn, Alfredo Alexander-Katz

Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function

Nathalie Duclert-Savatier, Guillaume Bouvier, Michael Nilges, Thérèse E. Malliavin

Molecular modelling and simulation studies of the Mycobacterium tuberculosis multidrug efflux pump protein Rv1258c

Ruben Cloete, Erika Kapp, [ ... ], Sarel F. Malan

Molecular dynamics simulation of the follicle-stimulating hormone receptor. Understanding the conformational dynamics of receptor variants at positions N680 and D408 from in silico analysis

Eduardo Jardón-Valadez, Derik Castillo-Guajardo, [ ... ], Alfredo Ulloa-Aguirre

Antibacterial properties of the pituitary adenylate cyclase-activating polypeptide: A new human antimicrobial peptide

Somia Debbabi, Marie-Christine Groleau, [ ... ], David Chatenet

De novo protein structure prediction using ultra-fast molecular dynamics simulation

Ngaam J. Cheung, Wookyung Yu

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