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Salt bridges

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, Felipe Carlos de Macêdo Oliveira, Raphael Paschoal Serquiz, Ana Júlia Felipe Camelo Aguiar, Amanda Maria de Souza Nascimento, Ana Karoliny Xavier de Gois Silva, Rose de Paiva Chaves, Anna Beatriz Santana Luz, Thaís Souza Passos, Davi Serradella Vieira, Ana Heloneida de Araujo Morais

published 29 Sep 2025

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

Amit Srivastava, Haitham Idriss, Gobind Das, Sufian Abedrabbo, Mohd Sahir Shamsir, Dirar Homouz

published 12 Mar 2025

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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, Etik Mardliyati, Mokhamad Fakhrul Ulum, Putri Hawa Syaifie, Fahmi Fahmi, Ardianto Satriawan, Wervyan Shalannanda, Isa Anshori

published 22 Oct 2024

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

Rehana Parvin, Md. Habib Ullah Masum, Jannatul Ferdous, Ahmad Abdullah Mahdeen, Md. Shafiqul Islam Khan

published 19 Sep 2024

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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

published 27 Aug 2024

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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

published 31 Aug 2023

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

Kanchanok Kodchakorn, Prachya Kongtawelert

published 17 Nov 2022

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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, Nguyen-Quynh-Huong Vo, Tan Thanh Mai, Thi-Thuy-Nga Tran, Thanh-Dao Tran, Minh-Tri Le, Dieu-Thuong Thi Trinh, Khac-Minh Thai

published 06 Apr 2022

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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, Rada Dehghan, Alireza Biglari, Mohammad Ali Shokrgozar, Farhad Riazi Rad, Sirous Zeinali, Yeganeh Talebkhan, Soheila Ajdary, Reza Ahangari Cohan, Mahdi Behdani

published 25 Feb 2022

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

Van A. Ngo, Ramesh K. Jha

published 28 Sep 2021

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iBRAB: In silico based-designed broad-spectrum Fab against H1N1 influenza A virus

Phuc-Chau Do, Trung H. Nguyen, Uyen H. M. Vo, Ly Le

published 31 Dec 2020

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αIIbβ3 variants in ten families with autosomal dominant macrothrombocytopenia: Expanding the mutational and clinical spectrum

Sara Morais, Jorge Oliveira, Catarina Lau, Mónica Pereira, Marta Gonçalves, Catarina Monteiro, Ana Rita Gonçalves, Rui Matos, Marco Sampaio, Eugénia Cruz, Inês Freitas, Rosário Santos, Margarida Lima

published 04 Dec 2020

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The role of disulfide bonds in a Solanum tuberosum saposin-like protein investigated using molecular dynamics

John H. Dupuis, Shenlin Wang, Chen Song, Rickey Y. Yada

published 25 Aug 2020

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