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Hydrogen bonding

Computational and structural based approach to identify malignant nonsynonymous single nucleotide polymorphisms associated with CDK4 gene

Rahatul Islam, Mashiur Rahaman, [ ... ], Nurnabi Azad Jewel

Structural analysis of the boronic acid β-lactamase inhibitor vaborbactam binding to Pseudomonas aeruginosa penicillin-binding protein 3

Vijay Kumar, Samantha L. Viviani, [ ... ], Focco van den Akker

Effect of identified non-synonymous mutations in DPP4 receptor binding residues among highly exposed human population in Morocco to MERS-CoV through computational approach

Anass Abbad, Latifa Anga, [ ... ], Jalal Nourlil

Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies

Humaira Zafar, Muhammad Atif, Atia-tul-Wahab, M. Iqbal Choudhary

Machine Learning augmented docking studies of aminothioureas at the SARS-CoV-2—ACE2 interface

Monika Rola, Jakub Krassowski, [ ... ], Piotr Paneth

The register shift rules for βαβ-motifs for de novo protein design

Hiroto Murata, Hayao Imakawa, Nobuyasu Koga, George Chikenji

Probing the role of the residues in the active site of the transaminase from Thermobaculum terrenum

Ekaterina Yu. Bezsudnova, Alena Yu. Nikolaeva, [ ... ], Konstantin M. Boyko

Prediction of essential binding domains for the endocannabinoid N-arachidonoylethanolamine (AEA) in the brain cannabinoid CB1 receptor

Joong-Youn Shim

Identification of 3’-UTR single nucleotide variants and prediction of select protein imbalance in mesial temporal lobe epilepsy patients

Tanusree Chaudhuri, Janaki Chintalapati, Madhusoodan Vijayacharya Hosur

Structure elucidation and docking analysis of 5M mutant of T1 lipase Geobacillus zalihae

Siti Nor Hasmah Ishak, Nor Hafizah Ahmad Kamarudin, [ ... ], Raja Noor Zaliha Raja Abd Rahman

Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation

Farzin Sohraby, Hassan Aryapour

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

Natural plant products as potential inhibitors of RNA dependent RNA polymerase of Severe Acute Respiratory Syndrome Coronavirus-2

Shruti Koulgi, Vinod Jani, [ ... ], Rajendra Joshi

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