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Biochemical simulations

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

Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach

Lilian Hernández Alvarez, Diego Enry Barreto Gomes, Jorge Enrique Hernández González, Pedro Geraldo Pascutti

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

Designing antibody against highly conserved region of dengue envelope protein by in silico screening of scFv mutant library

Abhishek Singh Rathore, Animesh Sarker, Rinkoo Devi Gupta

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

Reid C. Van Lehn, Alfredo Alexander-Katz

Deciphering the ATP-binding mechanism(s) in NLRP-NACHT 3D models using structural bioinformatics approaches

Jitendra Maharana, Debashis Panda, Sachinandan De

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

Features of interactions responsible for antifungal activity against resistant type cytochrome bc1: A data-driven analysis based on the binding free energy at the atomic level

Akihiko Arakawa, Yukako Kasai, Kazuto Yamazaki, Fukumatsu Iwahashi

Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations

Xiaopian Tian, Ye Liu, [ ... ], Weiwei Han

Microscopic picture of water-ethylene glycol interaction near a model DNA by computer simulation: Concentration dependence, structure, and localized thermodynamics

Atul Kumar Jaiswal, Rakesh Srivastava, Preeti Pandey, Pradipta Bandyopadhyay

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