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Biochemical simulations

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

Dimerization of the pulmonary surfactant protein C in a membrane environment

Hanna Korolainen, Fabio Lolicato, [ ... ], Ilpo Vattulainen

Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics

Isabela de Souza Gomes, Charles Abreu Santana, [ ... ], Sabrina de Azevedo Silveira

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

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

Network pharmacology and in vitro testing of Theobroma cacao extract’s antioxidative activity and its effects on cancer cell survival

Priyanka P. Patil, Vishal S. Patil, [ ... ], Subarna Roy

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

Molecular dynamics study on the effects of charged amino acid distribution under low pH condition to the unfolding of hen egg white lysozyme and formation of beta strands

Husnul Fuad Zein, Ibrar Alam, Piyapong Asanithi, Thana Sutthibutpong

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

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

SenseNet, a tool for analysis of protein structure networks obtained from molecular dynamics simulations

Markus Schneider, Iris Antes

The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase

Sidra Rehman, Usman Ali Ashfaq, [ ... ], Mureed Hussain

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

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

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