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

Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems

过渡金属体系扩展紧束缚方法的扩展

Moradi, Siyavash; Tomann, Rebecca; Head-Gordon, Martin; Stein, Christopher J

IDPForge: Deep Learning of Proteins with Global and Local Regions of Disorder

IDPForge:具有全局和局部无序区域的蛋白质深度学习

DeCastro, Stefano; Zhang, Oufan; Liu, Zi Hao; Forman-Kay, Julie D; Head-Gordon, Teresa

Water structure and electric fields at the interface of oil droplets

油滴界面处的水结构和电场

Shi, Lixue; LaCour, R Allen; Qian, Naixin; Heindel, Joseph P; Lang, Xiaoqi; Zhao, Ruoqi; Head-Gordon, Teresa; Min, Wei

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

Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?

电荷转移能否通过C─H⋅⋅⋅O氢键稳定水中的油滴?

Zhao, Ruoqi; Shen, Hengyuan; LaCour, R Allen; Heindel, Joseph P; Head-Gordon, Martin; Head-Gordon, Teresa

Author Correction: The role of charge in microdroplet redox chemistry

作者更正:电荷在微滴氧化还原化学中的作用

Heindel, Joseph P; LaCour, R Allen; Head-Gordon, Teresa

Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal-Organic Frameworks Exhibiting Cooperative CO(2) Capture

对具有协同CO(2)捕获能力的二胺修饰金属有机框架的氧化降解机理研究

Xiong, Shuoyan; Sterling, Alistair J; Tkachenko, Nikolay V; Reyes, Rhea-Donna; Tsai, Hsinhan; Lee, Jaeheon; Chen, Yu; Wang, Yang; Dods, Matthew N; Lu, David; Zhu, Ziting; Börgel, Jonas; Kim, Jeong Won; Schmeiser, Abigail J; Meng, Junyang; Furukawa, Hiroyasu; Peters, Aaron W; McCloskey, Bryan D; Reimer, Jeffrey A; Weston, Simon C; Head-Gordon, Martin; Long, Jeffrey R

Structural Evidence of Interanionic Hydrogen Bonding in Phosphoric Acid Solutions

磷酸溶液中阴离子间氢键的结构证据

Kim, Pyeongeun; Kang, Richard; Carter-Fenk, Kevin; Wilson, Kevin R; Head-Gordon, Martin; Ahmed, Musahid

Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes

双电子有机阴极电解液中多电荷和自旋稳定的区域异构体工程

Chung, H T Katie; Schramm, Tim K; Head-Gordon, Martin; Shee, James; Toste, F Dean

SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models

SynLlama:利用大型语言模型生成可合成分子及其类似物

Sun, Kunyang; Bagni, Dorian; Cavanagh, Joseph M; Wang, Yingze; Sawyer, Jacob M; Zhou, Bo; Gritsevskiy, Andrew; Zhang, Oufan; Head-Gordon, Teresa