Predicting drug-target binding kinetics through multiscale simulations

通过多尺度模拟预测药物靶标结合动力学

• 批准号: EP/M015378/1
• 负责人: Adrian Mulholland
• 金额: $ 28.72万
• 依托单位: University of Bristol
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2015
• 资助国家: 英国
• 起止时间: 2015 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FM015378%2F1
• 关键词: Predicting; drug; target; binding; kinetics

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

GTR目前尚未用于所有资助研究的摘要。这通常是因为提交提案时不需要摘要，但可能是因为它包含了敏感信息，例如个人详细信息。

项目成果

Entropy of Simulated Liquids Using Multiscale Cell Correlation.

• DOI: 10.3390/e21080750
• 发表时间: 2019-07-31
• 期刊: Entropy (Basel, Switzerland)
• 作者: Ali HS;Higham J;Henchman RH
• 通讯作者: Henchman RH

Relative Affinities of Protein-Cholesterol Interactions from Equilibrium Molecular Dynamics Simulations.

• DOI: 10.1021/acs.jctc.1c00547
• 发表时间: 2021-10-12
• 期刊: Journal of chemical theory and computation
• 影响因子: 5.5
• 作者: Ansell TB;Curran L;Horrell MR;Pipatpolkai T;Letham SC;Song W;Siebold C;Stansfeld PJ;Sansom MSP;Corey RA
• 通讯作者: Corey RA

Biomolecular Simulations in the Time of COVID19, and After.

• DOI: 10.1109/mcse.2020.3024155
• 发表时间: 2020-11
• 期刊: Computing in science & engineering
• 影响因子: 2.1
• 作者: Amaro RE;Mulholland AJ
• 通讯作者: Mulholland AJ

New methods: general discussion.

新方法：一般性讨论。

• DOI: 10.1039/c6fd90075e
• 发表时间: 2016
• 期刊: Faraday discussions
• 影响因子: 3.4
• 作者: Angulo G