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Computational chemistry

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

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

Gα_i1 inhibition mechanism of ATP-bound adenylyl cyclase type 5

Daniele Narzi, Siri C. van Keulen, Ursula Röthlisberger

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, [ ... ], Bijay Kumar Behera

Quercetin as a potential treatment for COVID-19-induced acute kidney injury: Based on network pharmacology and molecular docking study

Yue-Yu Gu, Min Zhang, [ ... ], Hui-Yao Lan

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, [ ... ], Burtram Fielding

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

Haoyuan Jing, Yanbin Wang, [ ... ], Siddhartha Das

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

Tawny R. Gonzalez, Kyle P. Martin, [ ... ], F. Marty Ytreberg

Stochastic representation decision theory: How probabilities and values are entangled dual characteristics in cognitive processes

Giuseppe M. Ferro, Didier Sornette

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

Identification of a new myotropic decapeptide from the skin secretion of the red-eyed leaf frog, Agalychnis callidryas

Yitian Gao, Renjie Li, [ ... ], Di Wu

Analysis of mutations of defensin protein using accelerated molecular dynamics simulations

Bharati Pandey, Chetna Tyagi, [ ... ], Tapan Kumar Mohanta

In silico and in vitro studies on the anti-cancer activity of andrographolide targeting survivin in human breast cancer stem cells

Septelia Inawati Wanandi, Agus Limanto, [ ... ], Sekar Arumsari

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

Arthur Voronin, Marie Weiel, Alexander Schug

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