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Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses
published 05 Aug 2024
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Dissociation process of polyalanine aggregates by free electron laser irradiation
published 08 Sep 2023
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Structural modelling and preventive strategy targeting of WSSV hub proteins to combat viral infection in shrimp Penaeus monodon
published 29 Jul 2024
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In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation
published 09 Aug 2024
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Atomistic description of the OCTN1 recognition mechanism via in silico methods
published 03 Jun 2024
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In silico study of alkaloids with quercetin nucleus for inhibition of SARS-CoV-2 protease and receptor cell protease
published 16 Apr 2024
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Network pharmacology and molecular-docking-based strategy to explore the potential mechanism of salidroside-inhibited oxidative stress in retinal ganglion cell
published 05 Jul 2024
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In silico approaches to study the human asparagine synthetase: An insight of the interaction between the enzyme active sites and its substrates
published 02 Aug 2024
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Unrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT, and multiscale MD simulation studies
published 21 Jun 2024
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Computational evaluation of efflux pump homologues and lignans as potent inhibitors against multidrug-resistant Salmonella typhi
published 25 Jun 2024
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Engineering receptor-binding domain and heptad repeat domains towards the development of multi-epitopes oral vaccines against SARS-CoV-2 variants
published 15 Aug 2024
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In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40
published 25 Jul 2024
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A statistical simulation model to guide the choices of analytical methods in arrayed CRISPR screen experiments
published 20 Aug 2024
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