Predictive multiscale free energy simulations of hybrid transition metal catalysts

混合过渡金属催化剂的预测多尺度自由能模拟

• 批准号: EP/W013738/1
• 负责人: Adrian Mulholland
• 金额: $ 83.71万
• 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: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FW013738%2F1
• 关键词: Predictive; multiscale; free; energy; simulations

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

Dynamical nonequilibrium molecular dynamics simulations identify allosteric sites and positions associated with drug resistance in the SARS-CoV-2 main protease

动态非平衡分子动力学模拟识别 SARS-CoV-2 主要蛋白酶中与耐药性相关的变构位点和位置

• DOI: 10.1101/2022.12.10.519730
• 发表时间: 2022
• 作者: Chan H

In vitro generated antibodies guide thermostable ADDomer nanoparticle design for nasal vaccination and passive immunization against SARS-CoV-2

• DOI: 10.1093/abt/tbad024
• 发表时间: 2023-11-10
• 期刊: ANTIBODY THERAPEUTICS
• 作者: Buzas, Dora;Bunzel, Adrian H.;Berger, Imre
• 通讯作者: Berger, Imre

Antibodies generated in vitro and in vivo elucidate design of a thermostable ADDomer COVID-19 nasal nanoparticle vaccine

• DOI: 10.1101/2023.03.17.533092
• 发表时间: 2023-03
• 期刊: bioRxiv
• 作者: Dora Buzas;H. Bunzel;Oskar Staufer;E. Milodowski;Grace Edmonds;beatriz Vidana Matteo;C. Schaffitzel;Sathish K. N. Yadav;K. Gupta;Charlotte Fletcher;M. Williamson;Alexandra Harrison;Ufuk Borucu;Julien Capin;Ore Francis;Georgia Balchin;Sophie Hall;Mirella Vivoli Vega;F. Durbesson;R. Vincentelli;Joe Roe;L. Wooldridge;R. Burt;Ross J L Anderson;A. Mulholland;J. Hare;Mick Bailey;A. Davidson;A. Finn;David Morgan;Jamie F S Mann;Joachim P. Spatz;F. Garzoni;J. Bufton;I. Berger

Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease.

• DOI: 10.1021/jacsau.3c00185
• 发表时间: 2023-06-26
• 期刊: JACS AU
• 影响因子: 8
• 作者: Chan, H T Henry;Oliveira, A Sofia F;Schofield, Christopher J;Mulholland, Adrian J;Duarte, Fernanda
• 通讯作者: Duarte, Fernanda

Conformational dynamics of the membrane enzyme LspA upon antibiotic and substrate binding

• DOI: 10.1016/j.bpj.2022.04.038
• 发表时间: 2022-06-07
• 期刊: BIOPHYSICAL JOURNAL
• 影响因子: 3.4
• 作者: Caldwell, Tracy A.;Vickery, Owen N.;Columbus, Linda
• 通讯作者: Columbus, Linda