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

Making PLUMED Fly: A Tutorial on Optimizing Performance

让 PLUMED 飞起来:性能优化教程

Rapetti, Daniele; Bonomi, Massimiliano; Camilloni, Carlo; Bussi, Giovanni; Tribello, Gareth A

PLUMED Tutorials: A collaborative, community-driven learning ecosystem

PLUMED教程:一个协作式、社区驱动的学习生态系统

Tribello, Gareth A; Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Armstrong, Blake I; Arsiccio, Andrea; Aureli, Simone; Ballabio, Federico; Bernetti, Mattia; Bonati, Luigi; Brookes, Samuel G H; Brotzakis, Z Faidon; Capelli, Riccardo; Ceriotti, Michele; Chan, Kam-Tung; Cossio, Pilar; Dasetty, Siva; Donadio, Davide; Ensing, Bernd; Ferguson, Andrew L; Fraux, Guillaume; Gale, Julian D; Gervasio, Francesco Luigi; Giorgino, Toni; Herringer, Nicholas S M; Hocky, Glen M; Hoff, Samuel E; Invernizzi, Michele; Languin-Cattoën, Olivier; Leone, Vanessa; Limongelli, Vittorio; Lopez-Acevedo, Olga; Marinelli, Fabrizio; Febrer Martinez, Pedro; Masetti, Matteo; Mehdi, Shams; Michaelides, Angelos; Murtada, Mhd Hussein; Parrinello, Michele; Piaggi, Pablo M; Pietropaolo, Adriana; Pietrucci, Fabio; Pipolo, Silvio; Pritchard, Claire; Raiteri, Paolo; Raniolo, Stefano; Rapetti, Daniele; Rizzi, Valerio; Rydzewski, Jakub; Salvalaglio, Matteo; Schran, Christoph; Seal, Aniruddha; Shayesteh Zadeh, Armin; Silva, Tomás F D; Spiwok, Vojtěch; Stirnemann, Guillaume; Sucerquia, Daniel; Tiwary, Pratyush; Valsson, Omar; Vendruscolo, Michele; Voth, Gregory A; White, Andrew D; Wu, Jiangbo

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

结合机器学习和增强采样技术高效准确地计算绝对结合自由能

Evans, Rhys; Hovan, Ladislav; Tribello, Gareth A; Cossins, Benjamin P; Estarellas, Carolina; Gervasio, Francesco L

Porous Organic Cages for Sulfur Hexafluoride Separation

用于分离六氟化硫的多孔有机笼

Hasell, Tom; Miklitz, Marcin; Stephenson, Andrew; Little, Marc A; Chong, Samantha Y; Clowes, Rob; Chen, Linjiang; Holden, Daniel; Tribello, Gareth A; Jelfs, Kim E; Cooper, Andrew I

Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite

复杂界面冰形成的微观机制和动力学:聚焦高岭石

Sosso, Gabriele C; Li, Tianshu; Donadio, Davide; Tribello, Gareth A; Michaelides, Angelos

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

利用草图坐标分析和调整分子动力学模拟

Tribello, Gareth A; Ceriotti, Michele; Parrinello, Michele

Locating binding poses in protein-ligand systems using reconnaissance metadynamics

利用侦察元动力学方法定位蛋白质-配体系统中的结合姿势

Söderhjelm, Pär; Tribello, Gareth A; Parrinello, Michele

From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map

封面文章:利用草图图简化复杂自由能景观的表示

Ceriotti, Michele; Tribello, Gareth A; Parrinello, Michele