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

Exploring Possible Drug-Resistant Variants of SARS-CoV-2 Main Protease (M(pro)) with Noncovalent Preclinical Candidate, Mpro61

利用非共价临床前候选药物 Mpro61 探索 SARS-CoV-2 主蛋白酶 (M(pro)) 的潜在耐药变体

Kenneson, Jessica R; Papini, Christina; Tang, Su; Huynh, Kathy; Zhang, Chun-Hui; Jorgensen, William L; Anderson, Karen S

Proof-of-concept studies with a computationally designed M(pro) inhibitor as a synergistic combination regimen alternative to Paxlovid

概念验证研究采用计算机设计的M(pro)抑制剂作为协同联合治疗方案,替代Paxlovid。

Papini, Christina; Ullah, Irfan; Ranjan, Amalendu P; Zhang, Shuo; Wu, Qihao; Spasov, Krasimir A; Zhang, Chunhui; Mothes, Walther; Crawford, Jason M; Lindenbach, Brett D; Uchil, Pradeep D; Kumar, Priti; Jorgensen, William L; Anderson, Karen S

Monte Carlo simulations for free energies of hydration: Past to present

水合自由能的蒙特卡罗模拟:从过去到现在

Jorgensen, William L

Enthalpies and entropies of hydration from Monte Carlo simulations

利用蒙特卡罗模拟计算水合焓和水合熵

Jorgensen, William L

Prodrug nanotherapy demonstrates in vivo anticryptosporidial efficacy in a mouse model of chronic Cryptosporidium infection

前药纳米疗法在慢性隐孢子虫感染小鼠模型中显示出体内抗隐孢子虫疗效

Ranjan, Amalendu P; Czyzyk, Daniel J; Martinez-Traverso, Griselle; Sadiqova, Aygul; Valhondo, Margarita; Schaefer, Deborah A; Spasov, Krasimir A; Jorgensen, William L; Vishwanatha, Jamboor K; Riggs, Michael W; Castellanos-Gonzalez, Alejandro; Anderson, Karen S

Long-acting and extended-release implant and nanoformulations with a synergistic antiretroviral two-drug combination controls HIV-1 infection in a humanized mouse model

长效缓释植入剂和纳米制剂与具有协同作用的抗逆转录病毒双药组合可控制人源化小鼠模型中的 HIV-1 感染。

Beloor, Jagadish; Kudalkar, Shalley N; Buzzelli, Gina; Yang, Fan; Mandl, Hanna K; Rajashekar, Jyothi K; Spasov, Krasimir A; Jorgensen, William L; Saltzman, W Mark; Anderson, Karen S; Kumar, Priti

Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase

新型计算机设计非核苷类抑制剂的结构研究及构效关系及其与HIV-1逆转录酶的相互作用

Frey, Kathleen M; Bertoletti, Nicole; Chan, Albert H; Ippolito, Joseph A; Bollini, Mariela; Spasov, Krasimir A; Jorgensen, William L; Anderson, Karen S

Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

通过自由能微扰计算指导的药物吡仑帕奈分子结构修饰,开发出SARS-CoV-2主蛋白酶的强效非共价抑制剂

Zhang, Chun-Hui; Stone, Elizabeth A; Deshmukh, Maya; Ippolito, Joseph A; Ghahremanpour, Mohammad M; Tirado-Rives, Julian; Spasov, Krasimir A; Zhang, Shuo; Takeo, Yuka; Kudalkar, Shalley N; Liang, Zhuobin; Isaacs, Farren; Lindenbach, Brett; Miller, Scott J; Anderson, Karen S; Jorgensen, William L

Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant

吲哚氧基三嗪类化合物作为JAK2 JH2假激酶结构域及其V617F变体的结合分子

Newton, Ana S; Liosi, Maria-Elena; Henry, Sean P; Deiana, Luca; Faver, John C; Krimmer, Stefan G; Puleo, David E; Schlessinger, Joseph; Jorgensen, William L