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Molecular dynamics

Computational and In silico study of novel fungicides against combating root rot, gray mold, fusarium wilt, and cereal rust

Mollah Naimuzzaman, Md Mahabub Hasan, [ ... ], Jamal Uddin

Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer’s disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors

Fatima Zahra Guerguer, Bouchra Rossafi, [ ... ], Samir Chtita

Computational analysis of the effect of a binding protein (RbpA) on the dynamics of Mycobacterium tuberculosis RNA polymerase assembly

Sneha Bheemireddy, Ramanathan Sowdhamini, Narayanaswamy Srinivasan

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

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

Mechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation

Lefei Yu, Pan Yu, Yongchang Cao, Weiya Cao

Secondary metabolites of Alternaria alternate appraisal of their SARS-CoV-2 inhibitory and anti-inflammatory potentials

Fatma A. Moharram, Reham R. Ibrahim, [ ... ], Mohamed S. Mady

Investigation of biometabolites and novel antimicrobial peptides derived from promising source Cordyceps militaris and effect of non-small cell lung cancer genes computationally

Muhammad Afzal, Mai Abdel Haleem A. Abusalah, [ ... ], Kirnpal Kaur Banga Singh

Influences of pulsed electric field parameters on cell electroporation and electrofusion events: Comprehensive understanding by experiments and molecular dynamics simulations

Sujun Qu, Qiang Ke, [ ... ], Shuheng Huang

Moroccan natural products for multitarget-based treatment of Alzheimer’s disease: A computational study

Fatima Zahra Guerguer, Amal Bouribab, [ ... ], Samir Chtita

Identification of novel cyclin-dependent kinase 4/6 inhibitors from marine natural products

Abhijit Debnath, Rupa Mazumder, Anil Kumar Singh, Rajesh Kumar Singh

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, [ ... ], Lina Luo

Predicting the polyspecificity of aminoacyl-tRNA synthetase for non-canonical amino acids using molecular dynamics simulation and MM/PBSA

Dongheon Lee, Jong-il Choi

In silico drug repurposing at the cytoplasmic surface of human aquaporin 1

Aled R. Lloyd, Karl Austin-Muttitt, Jonathan G. L. Mullins

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