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Computational chemistry

Genetic diversity of the melanocortin-1 receptor in an admixed population of Rio de Janeiro: Structural and functional impacts of Cys35Tyr variant

Vanessa Neitzke-Montinelli, Priscila da Silva Figueiredo Celestino Gomes, [ ... ], Rosane Silva

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

A novel computational strategy for defining the minimal protein molecular surface representation

Greta Grassmann, Mattia Miotto, [ ... ], Edoardo Milanetti

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

Identification of host transcriptome-guided repurposable drugs for SARS-CoV-1 infections and their validation with SARS-CoV-2 infections by using the integrated bioinformatics approaches

Fee Faysal Ahmed, Md. Selim Reza, [ ... ], Md. Nurul Haque Mollah

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

Epitope-based peptide vaccine design and elucidation of novel compounds against 3C like protein of SARS-CoV-2

Muhammad Sajid, Saigha Marriam, [ ... ], Sheikh Arslan Sehgal

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

Phytoconstituents of traditional Himalayan Herbs as potential inhibitors of Human Papillomavirus (HPV-18) for cervical cancer treatment: An In silico Approach

Deeksha Salaria, Rajan Rolta, [ ... ], Nagendra Kumar Kaushik

Critical pore size for micropore filling in coal samples with different rank coals

Lin Hong, Wenjing Wang, Dameng Gao, Wentong Liu

Erythro-VLPs: Anchoring SARS-CoV-2 spike proteins in erythrocyte liposomes

Sebastian Himbert, Isabella Passos Gastaldo, [ ... ], Maikel C. Rheinstädter

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