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Molecular dynamics

Impact of highly deleterious non-synonymous polymorphisms on GRIN2A protein’s structure and function

Ishtiaque Ahammad, Tabassum Binte Jamal, Arittra Bhattacharjee, Zeshan Mahmud Chowdhury, Suparna Rahman, Md Rakibul Hassan, Mohammad Uzzal Hossain, Keshob Chandra Das, Chaman Ara Keya, Md Salimullah

published 15 Jun 2023

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Biochemical properties of naturally occurring human bloom helicase variants

Rachel R. Cueny, Sameer Varma, Kristina H. Schmidt, James L. Keck

published 02 Jun 2023

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Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2

Mahmoud Kandeel, Muhammad Nasir Iqbal, Iqra Ali, Saima Malik, Abbeha Malik, Sheikh Arslan Sehgal

published 18 May 2023

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Proposing novel natural compounds against Alzheimer’s disease targeting acetylcholinesterase

Münteha Girgin, Sevim Isik, Nigar Kantarci-Carsibasi

published 27 Apr 2023

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Morphoscanner2.0: A new python module for analysis of molecular dynamics simulations

Federico Fontana, Calogero Carlino, Ashish Malik, Fabrizio Gelain

published 27 Apr 2023

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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, Hatim Soufi, Sanchaita Rajkhowa, Ashwani Sharma, Subrata Sinha, Said Belaaouad

published 20 Apr 2023

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

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

published 20 Apr 2023

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

Md. Zeyaullah, Nida Khan, Khursheed Muzammil, Abdullah M. AlShahrani, Mohammad Suhail Khan, Md. Shane Alam, Razi Ahmad, Wajihul Hasan Khan

published 14 Apr 2023

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Enhancement of neutrophil chemotaxis by trans-anethole-treated Staphylococcus aureus strains

Paweł Kwiatkowski, Aleksandra Tabiś, Peter Sobolewski, Wojciech Płaziński, Agata Pruss, Monika Sienkiewicz, Barbara Dołęgowska, Iwona Wojciechowska-Koszko

published 07 Apr 2023

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Molecular dynamics of the ERRγ ligand-binding domain bound with agonist and inverse agonist

Santanu Sasidharan, Kamalakannan Radhakrishnan, Jun-Yeong Lee, Prakash Saudagar, Vijayakumar Gosu, Donghyun Shin

published 06 Apr 2023

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

Fouzia Gul, Nousheen Parvaiz, Syed Sikander Azam

published 31 Mar 2023

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Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

Edmond Y. Lau, Heather A. Enright, Victoria Lao, Michael A. Malfatti, Brian P. Mayer, Audrey M. Williams, Carlos A. Valdez

published 30 Mar 2023

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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, Tika Ram Lamichhane, Rajendra Adhikari, Achyut Adhikari

published 16 Mar 2023

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