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

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

Nanoscale size effects in α-FAPbI(3) evinced by large-scale ab initio simulations

大规模从头算模拟揭示了α-FAPbI(3)中的纳米尺度尺寸效应

Carnevali, Virginia; Agosta, Lorenzo; Slama, Vladislav; Lempesis, Nikolaos; Vezzosi, Andrea; Rothlisberger, Ursula

Electroactive naphthalimide and naphthalenediimide interlayers for inverted perovskite solar cells

用于反式钙钛矿太阳能电池的电活性萘酰亚胺和萘二酰亚胺中间层

Armadorou, Konstantina-Kalliopi; AlSabeh, Ghewa; Vezzosi, Andrea; Najafov, Murad; Nasturzio, Pietro; Zimmermann, Paul; Hinderhofer, Alexander; Kim, Jinhyun; Zheng, Likai; Caldara, Tiziano Agostino; Carnevali, Virginia; Slama, Vladislav; Lempesis, Nikolaos; Schreiber, Frank; Zakeeruddin, Shaik M; Rothlisberger, Ursula; Pfeifer, Lukas; Eickemeyer, Felix T; Milić, Jovana V; Grätzel, Michael

Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI(3)

基于力匹配的极化和非极化力场生成方法应用于 CsPbI(3)

Vona, Cecilia; Dankl, Mathias; Boziki, Ariadni; Bircher, Martin P; Rothlisberger, Ursula

From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics

从硫族键到混合钙钛矿光伏器件中的S-π相互作用

Luo, Weifan; Kim, SunJu; Lempesis, Nikolaos; Merten, Lena; Kneschaurek, Ekaterina; Dankl, Mathias; Carnevali, Virginia; Agosta, Lorenzo; Slama, Vladislav; VanOrman, Zachary; Siczek, Miłosz; Bury, Wojciech; Gallant, Benjamin; Kubicki, Dominik J; Zalibera, Michal; Piveteau, Laura; Deconinck, Marielle; Guerrero-León, L Andrés; Frei, Aaron T; Gaina, Patricia A; Carteau, Eva; Zimmermann, Paul; Hinderhofer, Alexander; Schreiber, Frank; Moser, Jacques-E; Vaynzof, Yana; Feldmann, Sascha; Seo, Ji-Youn; Rothlisberger, Ursula; Milić, Jovana V

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

基于从头算模拟的液态水结构和动力学:将明尼苏达密度泛函添加到雅各布阶梯模型中

Villard, Justin; Bircher, Martin P; Rothlisberger, Ursula

Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins

Metal3D:一种用于精确预测蛋白质中金属离子位置的通用深度学习框架

Dürr, Simon L; Levy, Andrea; Rothlisberger, Ursula

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

基于代理模型的遗传算法高效识别低能量肽结构

Villard, Justin; Kılıç, Murat; Rothlisberger, Ursula

Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

基于氧化还原反应的DNA包装缺陷检测:来自混合量子力学/分子力学分子动力学模拟的启示

Kılıç, Murat; Diamantis, Polydefkis; Johnson, Sophia K; Toth, Oliver; Rothlisberger, Ursula

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

平面波基组与相关一致基组:完全基组极限下MP2非共价相互作用能的比较

Villard, Justin; Bircher, Martin P; Rothlisberger, Ursula