Search Results

Dissecting the Binding Affinity of Anti-SARS-CoV-2 Compounds to Human Transmembrane Protease, Serine 2: A Computational Study.

• Authors : Shi, Yue-Hui¹ (AUTHOR) ; Shen, Jian-Xin¹ (AUTHOR) ; Tao, Yan¹ (AUTHOR)

Subjects: *ELECTROSTATIC interaction; *MOLECULAR dynamics; *HYDROGEN bonding

• Source: International Journal of Molecular Sciences. Jan2025, Vol. 26 Issue 2, p587. 22p.

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Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites:: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations

• Authors : Gustavo Troiano Feliciano; Juarez L. F. Da Silva; Luis Paulo M. Freitas ...

Subjects: Steric effects; Chabazite; Materials science

• Source: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)Universidade de São Paulo (USP)instacron:USPScopusRepositório Institucional da UNESP

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MOLECULAR DYNAMICS SIMULATIONS OF BIOMOLECULES: Long-Range Electrostatic Effects.

• Authors : Sagui, Celeste; Darden, Thomas A.

• Source: Annual Review of Biophysics & Biomolecular Structure. 1999, Vol. 28 Issue 1, p155. 25p.

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Structural and electrostatic effects at the surfaces of size- and charge-selected aqueous nanodrops

• Authors : Terrence M. Chang; Evan R. Williams; Jeremy T. O’Brien

Subjects: Aqueous solution; Hydrogen bond; Chemistry

• Source: Chemical science, vol 8, iss 7

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Development of molecular simulation methods to accurately represent protein-surface interactions: Method assessment for the calculation of electrostatic effects

• Authors : Robert A. Latour; Steven J. Stuart; Galen Collier

Subjects: Chemistry(all); 010304 chemical physics; Biochemistry, Genetics and Molecular Biology(all)

• Source: Biointerphases. 4:57-64

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Long-range electrostatic effects on peptide folding

• Authors : Johan Åqvist

Subjects: Models, Molecular; Protein Folding; Magnetic Resonance Spectroscopy

• Source: FEBS Letters. 457:414-418

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Role of steric and electrostatic effects in the short-range order of quasitetrahedral molecular liquids

• Authors : Alistar Ottochian; Gabriel J. Cuello; M. Rovira-Esteva ...

Subjects: Steric effects; Materials science; Neutron diffraction

• Source: UPCommons. Portal del coneixement obert de la UPCUniversitat Politècnica de Catalunya (UPC)Recercat. Dipósit de la Recerca de Catalunyainstname

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Electrostatic effects play a central role in cold adaptation of trypsin

• Authors : Arne O. Smalås; Bjørn Olav Brandsdal; Johan Åqvist

Subjects: Models, Molecular; Protein Conformation; Static Electricity

• Source: FEBS letters. 499(1-2)

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Elucidating the complex membrane binding of a protein with multiple anchoring domains using extHMMM.

• Authors : Madsen, Jesper J.^1,2 (AUTHOR) ; Ohkubo, Y. Zenmei³ (AUTHOR)

• Source: PLoS Computational Biology. 7/8/2024, Vol. 20 Issue 7, p1-22. 22p.

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Molecular dynamics study of low molecular weight gel forming salt-triggered dipeptide.

• Authors : Jia, Xiangfeng¹ (AUTHOR) ; Chen, Jingfei² (AUTHOR); Xu, Wen¹ (AUTHOR)

• Source: Scientific Reports. 8/22/2023, Vol. 13 Issue 1, p1-11. 11p.

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