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Salt bridges

pH-dependent structural dynamics of neuropeptide Y in aqueous solution

Hoa Thi Nguyen, Marc Spehr, Ana-Nicoleta Bondar, Paolo Carloni

In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, [ ... ], Ana Heloneida de Araujo Morais

Deciphering the structural consequences of R83 and R152 methylation on DNA polymerase β using molecular modeling

Amit Srivastava, Haitham Idriss, [ ... ], Dirar Homouz

Bioinformatics design of peptide binding to the human cardiac troponin I (cTnI) in biosensor development for myocardial infarction diagnosis

Muhammad Miftah Jauhar, Filasta Rachel Damairetha, [ ... ], Isa Anshori

Designing of a chimeric multiepitope vaccine against bancroftian lymphatic filariasis through immunoinformatics approaches

Rehana Parvin, Md. Habib Ullah Masum, [ ... ], Md. Shafiqul Islam Khan

Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives

Oussama Abchir, Meriem Khedraoui, [ ... ], Samir Chtita

AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics

Shray Vats, Raitis Bobrovs, Pär Söderhjelm, Soumendranath Bhakat

Unraveling the roles of aromatic cluster side-chain interactions on the structural stability and functional significance of psychrophilic Sphingomonas sp. glutaredoxin 3

Trang Van Tran, Trang Hoang, Sei-Heon Jang, ChangWoo Lee

Molecular dynamics study on the strengthening behavior of Delta and Omicron SARS-CoV-2 spike RBD improved receptor-binding affinity

Kanchanok Kodchakorn, Prachya Kongtawelert

Do aqueous solutions contain net charge?

Tao Ye, Gerald H. Pollack

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

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

Identifying key determinants and dynamics of SARS-CoV-2/ACE2 tight interaction

Van A. Ngo, Ramesh K. Jha

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