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Biochemical simulations

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

Network pharmacology and molecular-docking-based strategy to explore the potential mechanism of salidroside-inhibited oxidative stress in retinal ganglion cell

Peng Zhang, Hongxin Zhao, [ ... ], Fang Cao

Analysis of AlphaFold and molecular dynamics structure predictions of mutations in serpins

Pedro Garrido-Rodríguez, Miguel Carmena-Bargueño, [ ... ], Javier Corral

Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

Saudatu Chinade Ja’afaru, Adamu Uzairu, [ ... ], Nurul Absar

Computational evaluation of efflux pump homologues and lignans as potent inhibitors against multidrug-resistant Salmonella typhi

Iqra Shafique, Mehak Rafiq, [ ... ], Tahreem Tanweer

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

Mohammed Ali Alshehri, Saeed A. Asiri, [ ... ], Mohammad Azhar Kamal

In vitro and in silico investigation of effects of antimicrobial peptides from Solanaceae plants against rice sheath blight pathogen Rhizoctinia solani

Tijjani Mustapha, Shefin B, [ ... ], Tofazzal Islam

A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations

Mahir Azmal, Md. Sahadot Hossen, [ ... ], Ajit Ghosh

Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, [ ... ], Ivano Eberini

The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation

Bejo Ropii, Maulidwina Bethasari, [ ... ], Muhammad Aziz

Computational investigation of cis-1,4-polyisoprene binding to the latex-clearing protein LcpK30

Aziana Abu Hassan, Marko Hanževački, Anca Pordea

AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein

Hao-Bo Guo, Baxter Huntington, [ ... ], Rajiv Berry

Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations

Niels Johan Christensen

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