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Hydrogen bonding

Decoding molecular recognition of inhibitors targeting HDAC2 via molecular dynamics simulations and configurational entropy estimation

Suriya Tateing, Nuttee Suree

Screening of drug candidates against Endothelin-1 to treat hypertension using computational based approaches: Molecular docking and dynamics simulation

Israr Fatima, Hamza Ihsan, [ ... ], Muhammad Qasim

Urtica dioica Agglutinin: A plant protein candidate for inhibition of SARS-COV-2 receptor-binding domain for control of Covid19 Infection

Fatemeh Sabzian-Molaei, Mohammad Ali Nasiri Khalili, [ ... ], Amin Hadi

‘Mechanistic insights into 5-lipoxygenase inhibition by active principles derived from essential oils of Curcuma species: Molecular docking, ADMET analysis and molecular dynamic simulation study

Ayushman Gadnayak, Budheswar Dehury, [ ... ], Sanghamitra Nayak

Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening

Kamonpan Sanachai, Tuanjai Somboon, [ ... ], Supot Hannongbua

Network pharmacology integrated molecular dynamics reveals the bioactive compounds and potential targets of Tinospora crispa Linn. as insulin sensitizer

Ummu Mastna Zuhri, Erni Hernawati Purwaningsih, Fadilah Fadilah, Nancy Dewi Yuliana

AlphaFold2 and RoseTTAFold predict posttranslational modifications. Chromophore formation in GFP-like proteins

Sophia M. Hartley, Kelly A. Tiernan, [ ... ], Marc Zimmer

Senna makki and other active phytochemicals: Myths and realities behind covid19 therapeutic interventions

Naila Zaman, Nousheen Parvaiz, [ ... ], Syed Sikander Azam

Potential of antiviral peptide-based SARS-CoV-2 inactivators to combat COVID-19

Arun Bahadur Gurung, Mohammad Ajmal Ali, [ ... ], Saeedah M. Almutairi

PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking

Shannon T. Smith, Laura Shub, Jens Meiler

Computational design of Lactobacillus Acidophilus α-L-rhamnosidase to increase its structural stability

Thassanai Sitthiyotha, Methus Klaewkla, [ ... ], Surasak Chunsrivirot

Synthesis and biological evaluation of thiazolidine-2-thione derivatives as novel xanthine oxidase inhibitors

Mu-Xuan Wang, Hong-Wei Qin, [ ... ], Zhi-Xin Liao

A simple method to determine changes in the affinity between HisF and HisH in the Imidazole Glycerol Phosphate Synthase heterodimer

Vitor M. Almeida, J. Patrick Loria, Sandro R. Marana

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