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Molecular dynamics

Auto QSAR-based active learning docking for hit identification of potential inhibitors of Plasmodium falciparum Hsp90 as antimalarial agents

Thato Matlhodi, Lisema Patrick Makatsela, [ ... ], Fortunate Mokoena

Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

Mahmoud A. A. Ibrahim, Alaa M. A. Hassan, [ ... ], Alaa H. M. Abdelrahman

Discovery of α-amylase and α-glucosidase dual inhibitors from NPASS database for management of Type 2 Diabetes Mellitus: A chemoinformatic approach

Wilberforce Ndarawit, Charles Otieno Ochieng, [ ... ], Njogu M. Kimani

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

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

Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies

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

Novel dual-pathogen multi-epitope mRNA vaccine development for Brucella melitensis and Mycobacterium tuberculosis in silico approach

Yuejie Zhu, Juan Shi, [ ... ], Fengbo Zhang

Structure-based identification of small-molecule inhibitors that target the DIII domain of the Dengue virus glycoprotein E pan-serotypically

Prakhar Agrawal, Hemant Arya, Ganesan Senthil Kumar

Bioinformatics design of peptide binding to the human cardiac troponin I (cTnI) in biosensor development for myocardial infarction diagnosis

Muhammad Miftah Jauhar, Filasta Rachel Damairetha, [ ... ], Isa Anshori

A computational and machine learning approach to identify GPR40-targeting agonists for neurodegenerative disease treatment

Arif Jamal Siddiqui, Riadh Badraoui, [ ... ], Mohd Adnan

Calculated hydration free energies become less accurate with increases in molecular weight

Stefan M. Ivanov

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

Metadynamics simulations reveal mechanisms of Na⁺ and Ca²⁺ transport in two open states of the channelrhodopsin chimera, C1C2

Lindsey A. Prignano, Mark J. Stevens, [ ... ], Robert E. Dempski

Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives

Oussama Abchir, Meriem Khedraoui, [ ... ], Samir Chtita

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