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From byte to bench to bedside: molecular dynamics simulations and drug discovery.

机构信息

Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA.

出版信息

BMC Biol. 2023 Dec 29;21(1):299. doi: 10.1186/s12915-023-01791-z.

DOI:10.1186/s12915-023-01791-z
Abstract
摘要

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Molecular Simulation Study on the Interaction between Porcine CR1-like and C3b.猪 CR1 样蛋白与 C3b 相互作用的分子模拟研究。
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Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures.
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Insights into the Therapeutic Targets and Molecular Mechanisms of Against Colorectal Cancer: An Integrated Approach Combining Network Pharmacology, Molecular Docking and Dynamics Simulation.结直肠癌治疗靶点及分子机制的洞察：网络药理学、分子对接与动力学模拟相结合的综合方法
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Overcoming aminoglycoside antibiotic resistance in by targeting Eis protein.通过靶向Eis蛋白克服氨基糖苷类抗生素耐药性。 （注：原英文文本“Overcoming aminoglycoside antibiotic resistance in by targeting Eis protein.”中“in”后面缺少内容，翻译时根据语境补充完整使其表意合理）
In Silico Pharmacol. 2025 Mar 4;13(1):36. doi: 10.1007/s40203-025-00325-5. eCollection 2025.
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