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

Mining lysine post-translational modification sites by integrating protein language model representations with structural context

通过将蛋白质语言模型表示与结构上下文相结合,挖掘赖氨酸翻译后修饰位点

Luo, Mengqi; Zhu, Xiaohong; Bai, Chen; Warshel, Arieh; Chen, Luonan

The need to implement FAIR principles in biomolecular simulations

在生物分子模拟中实施 FAIR 原则的必要性

Amaro, Rommie E; Åqvist, Johan; Bahar, Ivet; Battistini, Federica; Bellaiche, Adam; Beltran, Daniel; Biggin, Philip C; Bonomi, Massimiliano; Bowman, Gregory R; Bryce, Richard A; Bussi, Giovanni; Carloni, Paolo; Case, David A; Cavalli, Andrea; Chang, Chia-En A; Cheatham, Thomas E 3rd; Cheung, Margaret S; Chipot, Christophe; Chong, Lillian T; Choudhary, Preeti; Cisneros, G Andres; Clementi, Cecilia; Collepardo-Guevara, Rosana; Coveney, Peter; Covino, Roberto; Crawford, T Daniel; Dal Peraro, Matteo; de Groot, Bert L; Delemotte, Lucie; De Vivo, Marco; Essex, Jonathan W; Fraternali, Franca; Gao, Jiali; Gelpí, Josep Ll; Gervasio, Francesco L; González-Nilo, Fernando D; Grubmüller, Helmut; Guenza, Marina G; Guzman, Horacio V; Harris, Sarah; Head-Gordon, Teresa; Hernandez, Rigoberto; Hospital, Adam; Huang, Niu; Huang, Xuhui; Hummer, Gerhard; Iglesias-Fernández, Javier; Jensen, Jan H; Jha, Shantenu; Jiao, Wanting; Jorgensen, William L; Kamerlin, Shina C L; Khalid, Syma; Laughton, Charles; Levitt, Michael; Limongelli, Vittorio; Lindahl, Erik; Lindorff-Larsen, Kresten; Loverde, Sharon; Lundborg, Magnus; Luo, Yun L; Luque, F Javier; Lynch, Charlotte I; MacKerell, Alexander D Jr; Magistrato, Alessandra; Marrink, Siewert J; Martin, Hugh; McCammon, J Andrew; Merz, Kenneth; Moliner, Vicent; Mulholland, Adrian J; Murad, Sohail; Naganathan, Athi N; Nangia, Shikha; Noe, Frank; Noy, Agnes; Oláh, Julianna; O'Mara, Megan L; Ondrechen, Mary Jo; Onuchic, Jose N; Onufriev, Alexey; Osuna, Sílvia; Palermo, Giulia; Panchenko, Anna R; Pantano, Sergio; Parish, Carol; Parrinello, Michele; Perez, Alberto; Perez-Acle, Tomas; Perilla, Juan R; Pettitt, B Montgomery; Pietropaolo, Adriana; Piquemal, Jean-Philip; Poma, Adolfo B; Praprotnik, Matej; Ramos, Maria J; Ren, Pengyu; Reuter, Nathalie; Roitberg, Adrian; Rosta, Edina; Rovira, Carme; Roux, Benoit; Rothlisberger, Ursula; Sanbonmatsu, Karissa Y; Schlick, Tamar; Shaytan, Alexey K; Simmerling, Carlos; Smith, Jeremy C; Sugita, Yuji; Świderek, Katarzyna; Taiji, Makoto; Tao, Peng; Tieleman, D Peter; Tikhonova, Irina G; Tirado-Rives, Julian; Tuñón, Iñaki; van der Kamp, Marc W; van der Spoel, David; Velankar, Sameer; Voth, Gregory A; Wade, Rebecca; Warshel, Ariel; Welborn, Valerie Vaissier; Wetmore, Stacey D; Wheeler, Travis J; Wong, Chung F; Yang, Lee-Wei; Zacharias, Martin; Orozco, Modesto

SARST2 high-throughput and resource-efficient protein structure alignment against massive databases

SARST2 高通量、资源高效的蛋白质结构比对,目标数据库规模庞大

Lo, Wei-Cheng; Warshel, Arieh; Lo, Chia-Hua; Choke, Chia Yee; Li, Yan-Jie; Yen, Shih-Chung; Yang, Jyun-Yi; Weng, Shih-Wen

CXC Chemokine Ligand 12 Facilitates Gi Protein Binding to CXC Chemokine Receptor 4 by Stabilizing Packing of the Proline-Isoleucine-Phenylalanine Motif: Insights from Automated Path Searching

CXC趋化因子配体12通过稳定脯氨酸-异亮氨酸-苯丙氨酸基序的堆积来促进Gi蛋白与CXC趋化因子受体4的结合:来自自动路径搜索的启示

Li, Xinyu; Liu, Yezhou; Liu, Jinchu; Ma, Wenzhuo; Ti, Rujuan; Warshel, Arieh; Ye, Richard D; Zhu, Lizhe

Key Interaction Changes Determine the Activation Process of Human Parathyroid Hormone Type 1 Receptor

关键相互作用变化决定人甲状旁腺激素1型受体的激活过程

Zhang, Yue; Zheng, Qingchuan; Warshel, Arieh; Bai, Chen

The Action of Plastic Degrading Enzyme Is Accelerated Mainly Due to an Increase in Thermal Stability Rather Than by an Inherent Catalytic Effect

塑料降解酶的作用加速主要是由于热稳定性的提高,而非其固有的催化效应。

Nandi, Ashim; Warshel, Arieh

Biochemical and Computational Characterization of Haloalkane Dehalogenase Variants Designed by Generative AI: Accelerating the S(N)2 Step

利用生成式人工智能设计的卤代烷脱卤酶变体的生化和计算表征:加速S(N)2步骤

Gelfand, Natalia; Orel, Vojtech; Cui, Wenqiang; Damborský, Jiří; Li, Chenglong; Prokop, Zbyněk; Xie, Wen Jun; Warshel, Arieh

Decoding Enzymatic Dechlorination with Multiscale Modeling: Mechanistic Insights into Native Haloalkane Dehalogenase from Xanthobacter autotrophicus and Its Designed Variants

利用多尺度模型解码酶促脱氯反应:对自养黄杆菌天然卤代烷脱卤酶及其设计变体的机理研究

Gelfand, Natalia; Warshel, Arieh

Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

SARS-CoV-2 主蛋白酶腈和炔烃共价抑制剂的机制研究

Nandi, Ashim; Asadi, Mojgan; Zhang, Aoxuan; Chu, Zhen T; Warshel, Arieh

Exploring evolutionary trajectories of drug resistance

探索耐药性的演化轨迹

Hu, Linfeng; Zhang, Aoxuan; Warshel, Arieh