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Molecular dynamics

Computational designing of a peptide that potentially blocks the entry of SARS-CoV, SARS-CoV-2 and MERS-CoV

Priya V. K., Satish Prasad Rath, Parvin Abraham

published 18 May 2021

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Transport of Alzheimer’s associated amyloid-β catalyzed by P-glycoprotein

James W. McCormick, Lauren A. McCormick, Gang Chen, Pia D. Vogel, John G. Wise

published 26 Apr 2021

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Observing spontaneous, accelerated substrate binding in molecular dynamics simulations of glutamate transporters

Jiali Wang, Peifan Li, Xiaozhen Yu, Christof Grewer

published 23 Apr 2021

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Anisotropic shock responses of nanoporous Al by molecular dynamics simulations

Xia Tian, Kaipeng Ma, Guangyu Ji, Junzhi Cui, Yi Liao, Meizhen Xiang

published 17 Mar 2021

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Molecular dynamics study on characteristics of reflection and condensation molecules at vapor–liquid equilibrium state

Hirofumi Tabe, Kazumichi Kobayashi, Hiroyuki Fujii, Masao Watanabe

published 16 Mar 2021

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Comprehensive in silico analysis and molecular dynamics of the superoxide dismutase 1 (SOD1) variants related to amyotrophic lateral sclerosis

Gabriel Rodrigues Coutinho Pereira, Bárbara de Azevedo Abrahim Vieira, Joelma Freire De Mesquita

published 25 Feb 2021

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Hedgehog proteins create a dynamic cholesterol interface

Amirhossein Mafi, Rahul Purohit, Erika Vielmas, Alexa R. Lauinger, Brandon Lam, Yu-Shiuan Cheng, Tianyi Zhang, Yiran Huang, Soo-Kyung Kim, William A. Goddard III, Alison E. Ondrus

published 25 Feb 2021

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Molecular dynamics investigation of the interaction between Colletotrichum capsici cutinase and berberine suggested a mechanism for reduced enzyme activity

Ying Li, Jinqing Wei, Huizhen Yang, Jing Dai, Xizhen Ge

published 19 Feb 2021

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Molecular simulations of lipid membrane partitioning and translocation by bacterial quorum sensing modulators

Tianyi Jin, Samarthaben J. Patel, Reid C. Van Lehn

published 09 Feb 2021

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Gα_i1 inhibition mechanism of ATP-bound adenylyl cyclase type 5

Daniele Narzi, Siri C. van Keulen, Ursula Röthlisberger

published 25 Jan 2021

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Insights into structure and dynamics of extracellular domain of Toll-like receptor 5 in Cirrhinus mrigala (mrigala): A molecular dynamics simulation approach

Ajaya Kumar Rout, Varsha Acharya, Diptimayee Maharana, Budheswar Dehury, Sheela Rani Udgata, Rajkumar Jena, Bhaskar Behera, Pranaya Kumar Parida, Bijay Kumar Behera

published 14 Jan 2021

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Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2)

Samuel Egieyeh, Elizabeth Egieyeh, Sarel Malan, Alan Christofells, Burtram Fielding

published 08 Jan 2021

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Lipid flip-flop and desorption from supported lipid bilayers is independent of curvature

Haoyuan Jing, Yanbin Wang, Parth Rakesh Desai, Kumaran S. Ramamurthi, Siddhartha Das

published 30 Dec 2020

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