Abstract: Molecular docking is a key technique in various fields like structural biology, medicinal chemistry, and biotechnology. It is widely used for virtual screening during drug discovery, ...

Department of Chemistry, Vidya Bharati Mahavidyalaya, Amravati 444 602, Maharashtra, India ...

Abstract: Adaptive steered molecular dynamics (ASMD) is a computational biophysics method in which an external force is applied to a selected set of atoms or a specific reaction coordinate to induce a ...

In the current study, Neosetophomone B (NSP–B) was investigated for its anti-cancerous potential using network pharmacology, quantum polarized ligand docking, molecular simulation, and binding free ...

Bioinformatics Division, ICMR-National Institute of Cancer Prevention and Research, I-7, Sector-39, Noida 201301, Uttar Pradesh, India Amity Institute of Biotechnology, Amity University Uttar Pradesh, ...

1 Chemical and Biochemical Sciences-Green Processing Engineering, Mohammed VI Polytechnic University, Ben Guerir, Morocco 2 Bioinformatics Laboratory, College of Computing, Mohammed VI Polytechnic ...

1 Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Bangladesh. 2 Graduate School of NanoBio Sciences, Yokohama City ...

Docking is a fundamental capability that is used for both Task 5 (Dock) and Task 6 (Scan-and-Dock) of VRX. This tutorial is meant to describe some of the details of how docking is evaluated by the VRX ...