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Biochemical simulations

Middle-way flexible docking: Pose prediction using mixed-resolution Monte Carlo in estrogen receptor α

Justin Spiriti, Sundar Raman Subramanian, [ ... ], Daniel M. Zuckerman

Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors

Li Fang, Mingxian Geng, [ ... ], Jingsheng Liu

In silico analysis of the V66M variant of human BDNF in psychiatric disorders: An approach to precision medicine

Clara Carolina Silva De Oliveira, Gabriel Rodrigues Coutinho Pereira, [ ... ], Joelma Freire De Mesquita

Study of correlations between protein peptide plane dynamics and side chain dynamics

Yanzhen Hou, Jiaojiao Liu, [ ... ], Antti J. Niemi

Implicit solvent systematic coarse-graining of dioleoylphosphatidylethanolamine lipids: From the inverted hexagonal to the bilayer structure

Saeed Mortezazadeh, Yousef Jamali, Hossein Naderi-Manesh, Alexander P. Lyubartsev

A theoretical analysis of single molecule protein sequencing via weak binding spectra

Samuel G. Rodriques, Adam H. Marblestone, Edward S. Boyden

Pharmacological and molecular dynamics analyses of differences in inhibitor binding to human and nematode PDE4: Implications for management of parasitic nematodes

Kevin D. Schuster, Mohammadjavad Mohammadi, [ ... ], Rick H. Cote

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

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