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Computational chemistry

Expanding the watch list for potential Ebola virus antibody escape mutations

Jagdish Suresh Patel, Caleb J. Quates, Erin L. Johnson, F. Marty Ytreberg

Defects in assembly explain reduced antiviral activity of the G249D polymorphism in human TRIM5α

Sevnur Kömürlü, Margret Bradley, [ ... ], Edward M. Campbell

Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein

Joel Ricci-López, Abraham Vidal-Limon, [ ... ], Sergio Aguila

Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study

Marie-Ange Angladon, Mathieu Fossépré, Laurence Leherte, Daniel P. Vercauteren

Simultaneous coherent structure coloring facilitates interpretable clustering of scientific data by amplifying dissimilarity

Brooke E. Husic, Kristy L. Schlueter-Kuck, John O. Dabiri

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

José M. Granadino-Roldán, Antonia S. J. S. Mey, [ ... ], Julien Michel

Chemical profile of Lippia thymoides, evaluation of the acetylcholinesterase inhibitory activity of its essential oil, and molecular docking and molecular dynamics simulations

Sebastião Gomes Silva, Renato Araújo da Costa, [ ... ], Eloisa Helena de Aguiar Andrade

Effect of pressure profile of shock waves on lipid membrane deformation

Ralph Kfoury, Bahador Marzban, [ ... ], Hongyan Yuan

Metal based donepezil analogues designed to inhibit human acetylcholinesterase for Alzheimer’s disease

Md. Junaid, Nazrul Islam, [ ... ], Mohammad A. Halim

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

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