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Molecular dynamics

Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis

Md. Mainuddin Hossain, Juthi Adhikari, [ ... ], Abu Zaffar Shibly

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

Paraherquamides – A new hope and great expectations of anthelmintic agents: Computational studies

Anfal S. Aljahdali, Abdelsattar M. Omar, [ ... ], Sabrin R. M. Ibrahim

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin, Hao Yu, [ ... ], Hui Liang

Temperature dependence of adhesive friction properties of rubber asphalt mortar and its mechanism of action

Yuan Du, Ning Li, [ ... ], Xinyuan Liu

Investigating Pb2 CAP-binding domain inhibitors from marine bacteria for targeting the influenza A H5N1

Taha A. Kumosani, Aymn T. Abbas, [ ... ], Esam I. Azhar

Probing the role of Coniferin and Tetrahydrocurcumin from Traditional Chinese medicine against PSAT1 in early-stage ovarian cancer: An in silico study

Jia Zhang, Shalesh Gangwar, [ ... ], Khalid Raza

Cu(II)-tyrosinase enzyme catalyst mediated synthesis of mosquito larvicidal active pyrazolidine-3,5-dione derivatives with molecular docking studies and their ichthyotoxicity analysis

Velmurugan Loganathan, SurendraKumar Radhakrishnan, [ ... ], Akbar Idhayadhulla

Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management

Nezar Boreak, Shroog Ali Almasoudi, [ ... ], Amani Hakami

Resolution of physics and deep learning-based protein engineering filters: A case study with a lipase for industrial substrate hydrolysis

Spencer Gardiner, Peter Dollinger, [ ... ], Dennis Della Corte

Binding selectivity analysis of AURKs inhibitors through molecular dynamics simulation studies

Rima D. Alharthy, Ghulam Fatima, [ ... ], Muhammad Muddassar

Evaluating the inhibitory efficacy of Oxalis phytocompounds on monoamine oxidase B: An integrated approach targeting age related neurodegenerative diseases through molecular docking and dynamics simulations

Ram Lal (Swagat) Shrestha, Shiva M. C., [ ... ], Jhashanath Adhikari Subin

MAW point mutation impairs H. Seropedicae RecA ATP hydrolysis and DNA repair without inducing large conformational changes in its structure

Wellington C. Leite, Renato F. Penteado, [ ... ], Carolina W. Galvão

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