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

Modeling Protein-Protein and Protein-Ligand Interactions by the ClusPro Team in CASP16

ClusPro团队在CASP16中对蛋白质-蛋白质和蛋白质-配体相互作用进行了建模

Ashizawa, Ryota; Kotelnikov, Sergei; Khan, Omeir; Li, Stan Xiaogang; Glukhov, Ernest; Cao, Xin; Lazou, Maria; Bekar-Cesaretli, Ayse; Hailegeorgis, Derara; Averkava, Veranika; Zhu, Yimin; Jones, George; Yu, Hao; Kalitin, Dmytro; Stepanenko, Darya; Koirala, Kushal; Patsahan, Taras; Beglov, Dmitri; Lukin, Mark; Joseph-McCarthy, Diane; Simmerling, Carlos; Tropsha, Alexander; Coutsias, Evangelos; Dill, Ken A; Padhorny, Dzmitry; Vajda, Sandor; Kozakov, Dima

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

Recent Developments in Amber Biomolecular Simulations

Amber生物分子模拟的最新进展

Case, David A; Cerutti, David S; Cruzeiro, Vinícius Wilian D; Darden, Thomas A; Duke, Robert E; Ghazimirsaeed, Mahdieh; Giambaşu, George M; Giese, Timothy J; Götz, Andreas W; Harris, Julie A; Kasavajhala, Koushik; Lee, Tai-Sung; Li, Zhen; Lin, Charles; Liu, Jian; Miao, Yinglong; Salomon-Ferrrer, Romelia; Shen, Jana; Snyder, Ryan; Swails, Jason; Walker, Ross C; Wang, Jinan; Wu, Xiongwu; Zeng, Jinzhe; Cheatham Iii, Thomas E; Roe, Daniel R; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M; Nagan, Maria C; Merz, Kenneth M Jr

Experimental and computational analysis of the basis for accelerated amyloid formation by a disease linked mutant of human islet amyloid polypeptide

对人类胰岛淀粉样多肽疾病相关突变体加速淀粉样蛋白形成机制的实验和计算分析

Manathunga, Lakshan; Akter, Rehana; Zou, Junjie; Simmerling, Carlos; Raleigh, Daniel P

A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats

关于利用分子模拟应对SARS-CoV-2大流行威胁的思考

Casalino, Lorenzo; Ramos-Guzmán, Carlos A; Amaro, Rommie E; Simmerling, Carlos; Lodola, Alessio; Mulholland, Adrian J; Świderek, Katarzyna; Moliner, Vicent

InSty: A ProDy Module for Evaluating Protein Interactions and Stability

InSty:用于评估蛋白质相互作用和稳定性的ProDy模块

Mikulska-Ruminska, Karolina; Krieger, James M; Banerjee, Anupam; Cao, Xin; Wu, Gary; Bogetti, Anthony T; Zhang, Feng; Simmerling, Carlos; Coutsias, Evangelos A; Bahar, Ivet

k-Means NANI: An Improved Clustering Algorithm for Molecular Dynamics Simulations

k-Means NANI:一种改进的分子动力学模拟聚类算法

Chen, Lexin; Roe, Daniel R; Kochert, Matthew; Simmerling, Carlos; Miranda-Quintana, Ramón Alain

Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUs

基于GPU的隐式溶剂分子模拟中溶剂可及表面积及其衍生物的精确解析算法

Cao, Xin; Hummel, Michelle H; Wang, Yuzhang; Simmerling, Carlos; Coutsias, Evangelos A

Accurately Modeling RNA Stem-Loops in an Implicit Solvent Environment

在隐式溶剂环境中精确模拟RNA茎环结构

Linzer, Jason T; Aminov, Ethan; Abdullah, Aalim S; Kirkup, Colleen E; Diaz Ventura, Rebeca I; Bijoor, Vinay R; Jung, Jiyun; Huang, Sophie; Tse, Chi Gee; Álvarez Toucet, Emily; Onghai, Hugo P; Ghosh, Arghya P; Grodzki, Alex C; Haines, Emilee R; Iyer, Aditya S; Khalil, Mark K; Leong, Alexander P; Neuhaus, Michael A; Park, Joseph; Shahid, Asir; Xie, Matthew; Ziembicki, Jan M; Simmerling, Carlos; Nagan, Maria C

Assessing pH-Dependent Conformational Changes in the Fusion Peptide Proximal Region of the SARS-CoV-2 Spike Glycoprotein

评估SARS-CoV-2刺突糖蛋白融合肽近端区域的pH依赖性构象变化

Stepanenko, Darya; Wang, Yuzhang; Simmerling, Carlos