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Hydrogen bonding

Experimental investigation of novel ternary amine-based deep eutectic solvents for CO₂ capture

Hossam K. Abdrabou, Inas AlNashef, [ ... ], Mohamed K. Hadj-Kali

Crystal structure of the kinase domain of a receptor tyrosine kinase from a choanoflagellate, Monosiga brevicollis

Teena Bajaj, John Kuriyan, Christine L. Gee

Oxalic acid blocked the binding of spike protein from SARS-CoV-2 Delta (B.1.617.2) and Omicron (B.1.1.529) variants to human angiotensin-converting enzymes 2

Meng Wang, Huimin Yan, [ ... ], Lin Miao

Identification of some bioactive compounds from Trignonella foenumgraecum as possible inhibitors of PPAR_ϒ for diabetes treatment through molecular docking studies, pharmacophore modelling and ADMET profiling: An in-silico study

Olayinka Sunday Okoh, AbdulbasitHaliru Yakubu, [ ... ], Obasi Uche. Orji

Proposing novel natural compounds against Alzheimer’s disease targeting acetylcholinesterase

Münteha Girgin, Sevim Isik, Nigar Kantarci-Carsibasi

Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations

Mouna Baassi, Mohamed Moussaoui, [ ... ], Said Belaaouad

In silico EsxG EsxH rational epitope selection: Candidate epitopes for vaccine design against pulmonary tuberculosis

Constanza Estefania Martinez-Olivares, Rogelio Hernández-Pando, Edgar Mixcoha

Conserved intramolecular networks in GDAP1 are closely connected to CMT-linked mutations and protein stability

Aleksi Sutinen, Dirk Paffenholz, [ ... ], Petri Kursula

In-silico approaches for identification of compounds inhibiting SARS-CoV-2 3CL protease

Md. Zeyaullah, Nida Khan, [ ... ], Wajihul Hasan Khan

Proteogenomic analysis of Serratia marcescens using computational subtractive genomics approach

Sharon Elaine D’Souza, Kanwal Khan, Reaz Uddin

Deciphering the relational dynamics of AF-2 domain of PAN PPAR through drug repurposing and comparative simulations

Fouzia Gul, Nousheen Parvaiz, Syed Sikander Azam

Protease inhibition, in vitro antibacterial and IFD/MM-GBSA studies of ciprofloxacin-based acetanilides

Rabia Akhtar, Ameer Fawad Zahoor, [ ... ], Kulsoom Ghulam Ali

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis

Santosh Basnet, Madhav Prasad Ghimire, [ ... ], Achyut Adhikari

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