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Molecular dynamics

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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Assessment of software methods for estimating protein-protein relative binding affinities

Tawny R. Gonzalez, Kyle P. Martin, Jonathan E. Barnes, Jagdish Suresh Patel, F. Marty Ytreberg

published 21 Dec 2020

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A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards β-turn structures: Comparison with ab initio quantum mechanical calculations

Dimitrios A. Mitsikas, Nicholas M. Glykos

published 03 Dec 2020

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Analysis of mutations of defensin protein using accelerated molecular dynamics simulations

Bharati Pandey, Chetna Tyagi, Gopal Kumar Prajapati, Awdhesh Kumar Mishra, Abeer Hashem, Abdulaziz A. Alqarawi, Elsayed Fathi Abd_Allah, Tapan Kumar Mohanta

published 30 Nov 2020

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Including residual contact information into replica-exchange MD simulations significantly enriches native-like conformations

Arthur Voronin, Marie Weiel, Alexander Schug

published 16 Nov 2020

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Static all-atom energetic mappings of the SARS-Cov-2 spike protein and dynamic stability analysis of “Up” versus “Down” protomer states

Michael H. Peters, Oscar Bastidas, Daniel S. Kokron, Christopher E. Henze

published 10 Nov 2020

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BADAN-conjugated β-lactamases as biosensors for β-lactam antibiotic detection

Ho-Wah Au, Man-Wah Tsang, Yu Wai Chen, Pui-Kin So, Kwok-Yin Wong, Yun-Chung Leung

published 30 Oct 2020

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G82S RAGE polymorphism influences amyloid-RAGE interactions relevant in Alzheimer’s disease pathology

Rani Cathrine. C, Bincy Lukose, P. Rani

published 29 Oct 2020

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Comparative MD simulations and advanced analytics based studies on wild-type and hot-spot mutant A59G HRas

Neeru Sharma, Uddhavesh Sonavane, Rajendra Joshi

published 16 Oct 2020

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Comparative genome analysis of novel coronavirus (SARS-CoV-2) from different geographical locations and the effect of mutations on major target proteins: An in silico insight

Mohd Imran Khan, Zainul A. Khan, Mohammad Hassan Baig, Irfan Ahmad, Abd-ElAziem Farouk, Young Goo Song, Jae-Jun Dong

published 03 Sep 2020

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