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

Crystal structure of adenosine A(2A) receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction.

腺苷 A(2A) 受体与临床候选药物 Etrumadenant 复合物的晶体结构揭示了前所未有的拮抗剂相互作用

Claff Tobias, Schlegel Jonathan G, Voss Jan H, Vaaßen Victoria J, Weiße Renato H, Cheng Robert K Y, Markovic-Mueller Sandra, Bucher Denis, Sträter Norbert, Müller Christa E

Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation

LptDE转运蛋白与Pro-大分子抗体复合物的冷冻电镜结构为脂多糖转运提供了新的见解。

Botte, Mathieu; Ni, Dongchun; Schenck, Stephan; Zimmermann, Iwan; Chami, Mohamed; Bocquet, Nicolas; Egloff, Pascal; Bucher, Denis; Trabuco, Matilde; Cheng, Robert K Y; Brunner, Janine D; Seeger, Markus A; Stahlberg, Henning; Hennig, Michael

Apo and ligand-bound high resolution Cryo-EM structures of the human Kv3.1 channel reveal a novel binding site for positive modulators

人Kv3.1通道的apo和配体结合的高分辨率冷冻电镜结构揭示了一种新的正向调节剂结合位点

Botte, Mathieu; Huber, Sophie; Bucher, Denis; Klint, Julie K; Rodríguez, David; Tagmose, Lena; Chami, Mohamed; Cheng, Robert; Hennig, Michael; Abdul Rahman, Wassim

Dipeptide Aggregation in Aqueous Solution from Fixed Point-Charge Force Fields

基于固定点电荷力场的水溶液中二肽聚集

Götz, Andreas W; Bucher, Denis; Lindert, Steffen; McCammon, J Andrew

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

改进加速分子动力学模拟的重加权方法以进行自由能计算

Miao, Yinglong; Sinko, William; Pierce, Levi; Bucher, Denis; Walker, Ross C; McCammon, J Andrew

Correction to “Fluoroketone Inhibition of Ca(2+)-Independent Phospholipase A(2) through Binding Pocket Association Defined by Hydrogen/Deuterium Exchange and Molecular Dynamics”

对“氟酮通过氢/氘交换和分子动力学定义的结合口袋关联抑制Ca(2+)-非依赖性磷脂酶A(2)”的更正

Uttamapinant, Chayasith; Howe, Jonathan D; Lang, Kathrin; Beránek, Václav; Davis, Lloyd; Mahesh, Mohan; Barry, Nicholas P; Chin, Jason W; Tripathi, Ashootosh; Schofield, Michael M; Chlipala, George E; Schultz, Pamela J; Yim, Isaiah; Newmister, Sean A; Nusca, Tyler D; Scaglione, Jamie B; Hanna, Philip C; Tamayo-Castillo, Giselle; Sherman, David H; Hsu, Yuan-Hao; Bucher, Denis; Cao, Jian; Li, Sheng; Yang, Sheng-Wei; Kokotos, George; Woods, Virgil L Jr; McCammon, J Andrew; Dennis, Edward A

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

利用图形处理器上的 AMOEBA 可极化力场加速分子动力学模拟

Lindert, Steffen; Bucher, Denis; Eastman, Peter; Pande, Vijay; McCammon, J Andrew

Exploring the Photophysical Properties of Molecular Systems Using Excited State Accelerated ab Initio Molecular Dynamics

利用激发态加速从头算分子动力学方法探索分子体系的光物理性质

Ortiz-Sánchez, Juan Manuel; Bucher, Denis; Pierce, Levi C T; Markwick, Phineus R L; McCammon, J Andrew

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

利用加速分子动力学增强从头算模拟中的构型采样

Bucher, Denis; Pierce, Levi C T; McCammon, J Andrew; Markwick, Phineus R L

Accessing a hidden conformation of the maltose binding protein using accelerated molecular dynamics

利用加速分子动力学方法获取麦芽糖结合蛋白的隐藏构象

Bucher, Denis; Grant, Barry J; Markwick, Phineus R; McCammon, J Andrew