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Computational chemistry

Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study

Amanda Pâmela Santos Queiroz, Manolo Cleiton Costa Freitas, [ ... ], Gilmara N. T. Bastos

Inhibitory effects of compounds from the roots of Potentilla longifolia on lipid accumulation

Shengxi Lin, Xiaoyan Zhao, [ ... ], Haidan Yuan

Comparative genome analysis of novel coronavirus (SARS-CoV-2) from different geographical locations and the effect of mutations on major target proteins: An in silico insight

Mohd Imran Khan, Zainul A. Khan, [ ... ], Jae-Jun Dong

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

Prediction of Mycobacterium tuberculosis pyrazinamidase function based on structural stability, physicochemical and geometrical descriptors

Rydberg Roman Supo-Escalante, Aldhair Médico, [ ... ], Mirko Zimic

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study

Huiyu Zhou, Mei Zhu, [ ... ], Juxian Wang

PLD2–PI(4,5)P2 interactions in fluid phase membranes: Structural modeling and molecular dynamics simulations

Kyungreem Han, Richard W. Pastor, Cristina Fenollar–Ferrer

Docking studies and molecular dynamics simulations of the binding characteristics of waldiomycin and its methyl ester analog to Staphylococcus aureus histidine kinase

Awwad Radwan, Gamal M. Mahrous

Unveiling functional motions based on point mutations in biased signaling systems: A normal mode study on nerve growth factor bound to TrkA

Pedro Túlio Resende-Lara, David Perahia, Ana Lígia Scott, Antônio Sérgio Kimus Braz

Predicting the viability of beta-lactamase: How folding and binding free energies correlate with beta-lactamase fitness

Jordan Yang, Nandita Naik, [ ... ], Brenda M. Rubenstein

Crystal structure of Thermus thermophilus methylenetetrahydrofolate dehydrogenase and determinants of thermostability

Fernando Maiello, Gloria Gallo, [ ... ], Martin Würtele

Molecular dynamic simulations to investigate the structural impact of known drug resistance mutations on HIV-1C Integrase-Dolutegravir binding

Rumbidzai Chitongo, Adetayo Emmanuel Obasa, [ ... ], Ruben Cloete

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