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Hydrogen bonding

Molecular dynamics simulations reveal the selectivity mechanism of structurally similar agonists to TLR7 and TLR8

Xiaoyu Wang, Yu Chen, Steven Zhang, Jinxia Nancy Deng

An in-silico study of the mutation-associated effects on the spike protein of SARS-CoV-2, Omicron variant

Tushar Ahmed Shishir, Taslimun Jannat, Iftekhar Bin Naser

Discovery of novel benzophenone integrated derivatives as anti-Alzheimer’s agents targeting presenilin-1 and presenilin-2 inhibition: A computational approach

Reshma Mary Martiz, Shashank M. Patil, [ ... ], Raghu Ram Achar

Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations

Que-Huong Tran, Quoc-Thai Nguyen, [ ... ], Khac-Minh Thai

Engineering of phenylalanine dehydrogenase from Thermoactinomyces intermedius for the production of a novel homoglutamate

Muhammad Tariq, Muhammad Israr, [ ... ], Qipeng Yuan

Nonlinear molecular dynamics of quercetin in Gynocardia odorata and Diospyros malabarica fruits: Its mechanistic role in hepatoprotection

Arabinda Ghosh, Pranjal Sarmah, [ ... ], Debabrat Baishya

Human IL-2Rɑ subunit binding modulation of IL-2 through a decline in electrostatic interactions: A computational and experimental approach

Arezoo Beig Parikhani, Kowsar Bagherzadeh, [ ... ], Mahdi Behdani

RETRACTED: Dynamics of natural product Lupenone as a potential fusion inhibitor against the spike complex of novel Semliki Forest Virus

Nobendu Mukerjee, Anubhab Das, [ ... ], Muhanna K. Al-Muhanna

Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: A computational approach

Thi-Thuy-Nga Tran, Que-Huong Tran, [ ... ], Khac-Minh Thai

Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius

Harmilan Kaur Mangat, Manisha Rani, [ ... ], Parveen Chhuneja

Inhaled ciprofloxacin-loaded poly(2-ethyl-2-oxazoline) nanoparticles from dry powder inhaler formulation for the potential treatment of lower respiratory tract infections

Mohammad Zaidur Rahman Sabuj, Tim R. Dargaville, Lisa Nissen, Nazrul Islam

Interaction between β-lactoglobulin and EGCG under high-pressure by molecular dynamics simulation

Yechuan Huang, Xicai Zhang, Huayi Suo

A computational in silico approach to predict high-risk coding and non-coding SNPs of human PLCG1 gene

Safayat Mahmud Khan, Ar-Rafi Md. Faisal, [ ... ], Hossain Uddin Shekhar

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