日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modification

C2PO:一种基于机器学习的环肽膜渗透性化学修饰优化器

Aerts, Roy; Tavernier, Joris; Kerstjens, Alan; Ahmad, Mazen; Gómez-Tamayo, Jose Carlos; Tresadern, Gary; De Winter, Hans

Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy

量化结构质量对预测结合自由能准确性的影响

Behera, Sudarshan; Hahn, David F; Wilson, Carter J; Marsili, Simone; Tresadern, Gary; Gapsys, Vytautas; de Groot, Bert L

Measuring diaphragmatic excursion using 4-dimensional ultrasound: a feasibility study

利用四维超声测量膈肌运动幅度:可行性研究

Handley, Adam; Preece, Stephen; Tresadern, Phil; Szczepura, Katy

Best practices for supporting researchers' mental health in emotionally demanding research across academic and non-academic contexts

在学术和非学术环境中,如何为从事高压力研究的研究人员提供心理健康支持方面的最佳实践

Quinton, Mary L; Shepherd, Karen L; Cumming, Jennifer; Tidmarsh, Grace; Dauvermann, Maria R; Griffiths, Sian L; Reynard, Sally; Skeate, Amanda; Fernandes, Anita; Choucair, Tasneem; Downs, James; Harrison Dening, Karen; McDonough, Meghan H; Mitchell, Lizzie; Rhind, Daniel J A; Tresadern, Charlie

Spatio-temporal learning from molecular dynamics simulations for protein-ligand binding affinity prediction

基于分子动力学模拟的时空学习用于蛋白质-配体结合亲和力预测

Libouban, Pierre-Yves; Parisel, Camille; Song, Maxime; Aci-Sèche, Samia; Gómez-Tamayo, Jose C; Tresadern, Gary; Bonnet, Pascal

Structural basis for the oligomerization-facilitated NLRP3 activation

寡聚化促进 NLRP3 激活的结构基础

Xiaodi Yu #, Rosalie E Matico #, Robyn Miller, Dhruv Chauhan, Bertrand Van Schoubroeck, Karolien Grauwen, Javier Suarez, Beth Pietrak, Nandan Haloi, Yanting Yin, Gary John Tresadern, Laura Perez-Benito, Erik Lindahl, Astrid Bottelbergs, Daniel Oehlrich, Nina Van Opdenbosch, Sujata Sharma

Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

用于探索大型类药分子构象异构体和溶剂效应的量子力学数据集

Medrano Sandonas, Leonardo; Van Rompaey, Dries; Fallani, Alessio; Hilfiker, Mathias; Hahn, David; Perez-Benito, Laura; Verhoeven, Jonas; Tresadern, Gary; Kurt Wegner, Joerg; Ceulemans, Hugo; Tkatchenko, Alexandre

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

利用分离拓扑方法拓宽结合自由能计算的范围

Baumann, Hannah M; Dybeck, Eric; McClendon, Christopher L; Pickard, Frank C 4th; Gapsys, Vytautas; Pérez-Benito, Laura; Hahn, David F; Tresadern, Gary; Mathiowetz, Alan M; Mobley, David L

Alchemical Free Energy Calculations on Membrane-Associated Proteins

膜相关蛋白的炼金术自由能计算

Papadourakis, Michail; Sinenka, Hryhory; Matricon, Pierre; Hénin, Jérôme; Brannigan, Grace; Pérez-Benito, Laura; Pande, Vineet; van Vlijmen, Herman; de Graaf, Chris; Deflorian, Francesca; Tresadern, Gary; Cecchini, Marco; Cournia, Zoe

Selective inhibitors of the PSEN1-gamma-secretase complex

PSEN1-γ-分泌酶复合物的选择性抑制剂

Lutgarde Serneels, Rajeshwar Narlawar, Laura Perez-Benito, Marti Municoy, Victor Guallar, Dries T'Syen, Maarten Dewilde, François Bischoff, Erwin Fraiponts, Gary Tresadern, Peter W M Roevens, Harrie J M Gijsen, Bart De Strooper