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Biochemical simulations

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

The bending rigidity of the red blood cell cytoplasmic membrane

Sebastian Himbert, Angelo D’Alessandro, [ ... ], Maikel C. Rheinstädter

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

In-silico discovery of dual active molecule to restore synaptic wiring against autism spectrum disorder via HDAC2 and H3R inhibition

Anupam Raja, Nishant Shekhar, [ ... ], Bikash Medhi

‘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

Structural insights into the RNA interaction with Yam bean Mosaic virus (coat protein) from Pachyrhizus erosus using bioinformatics approach

Varsha Acharya, R. Arutselvan, [ ... ], M. Nedunchezhiyan

Comparative study of the unbinding process of some HTLV-1 protease inhibitors using unbiased molecular dynamics simulations

Fereshteh Noroozi Tiyoula, Hassan Aryapour, Mostafa Javaheri Moghadam

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

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

Extending the lore of curcumin as dipteran Butyrylcholine esterase (BChE) inhibitor: A holistic molecular interplay assessment

Priyashi Rao, Dweipayan Goswami, Rakesh M. Rawal

Computational analysis of missense filamin-A variants, including the novel p.Arg484Gln variant of two brothers with periventricular nodular heterotopia

Umut Gerlevik, Ceren Saygı, [ ... ], Osman Uğur Sezerman

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