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

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

CHARMM 45周年:可访问性、功能性和速度方面的提升

Hwang, Wonmuk; Austin, Steven L; Blondel, Arnaud; Boittier, Eric D; Boresch, Stefan; Buck, Matthias; Buckner, Joshua; Caflisch, Amedeo; Chang, Hao-Ting; Cheng, Xi; Choi, Yeol Kyo; Chu, Jhih-Wei; Crowley, Michael F; Cui, Qiang; Damjanovic, Ana; Deng, Yuqing; Devereux, Mike; Ding, Xinqiang; Feig, Michael F; Gao, Jiali; Glowacki, David R; Gonzales, James E 2nd; Hamaneh, Mehdi Bagerhi; Harder, Edward D; Hayes, Ryan L; Huang, Jing; Huang, Yandong; Hudson, Phillip S; Im, Wonpil; Islam, Shahidul M; Jiang, Wei; Jones, Michael R; Käser, Silvan; Kearns, Fiona L; Kern, Nathan R; Klauda, Jeffery B; Lazaridis, Themis; Lee, Jinhyuk; Lemkul, Justin A; Liu, Xiaorong; Luo, Yun; MacKerell, Alexander D Jr; Major, Dan T; Meuwly, Markus; Nam, Kwangho; Nilsson, Lennart; Ovchinnikov, Victor; Paci, Emanuele; Park, Soohyung; Pastor, Richard W; Pittman, Amanda R; Post, Carol Beth; Prasad, Samarjeet; Pu, Jingzhi; Qi, Yifei; Rathinavelan, Thenmalarchelvi; Roe, Daniel R; Roux, Benoit; Rowley, Christopher N; Shen, Jana; Simmonett, Andrew C; Sodt, Alexander J; Töpfer, Kai; Upadhyay, Meenu; van der Vaart, Arjan; Vazquez-Salazar, Luis Itza; Venable, Richard M; Warrensford, Luke C; Woodcock, H Lee; Wu, Yujin; Brooks, Charles L 3rd; Brooks, Bernard R; Karplus, Martin

Biochemical and biophysical characterization of natural polyreactivity in antibodies.

抗体天然多反应性的生物化学和生物物理表征

Borowska Marta T, Boughter Christopher T, Bunker Jeffrey J, Guthmiller Jenna J, Wilson Patrick C, Roux Benoit, Bendelac Albert, Adams Erin J

Biochemical patterns of antibody polyreactivity revealed through a bioinformatics-based analysis of CDR loops

通过基于生物信息学的CDR环分析揭示抗体多反应性的生化模式

Boughter, Christopher T; Borowska, Marta T; Guthmiller, Jenna J; Bendelac, Albert; Wilson, Patrick C; Roux, Benoit; Adams, Erin J

Inversion of the Side-Chain Stereochemistry of Indvidual Thr or Ile Residues in a Protein Molecule: Impact on the Folding, Stability, and Structure of the ShK Toxin

蛋白质分子中单个苏氨酸或异亮氨酸残基侧链立体化学构型的反转:对ShK毒素的折叠、稳定性和结构的影响

Dang, Bobo; Shen, Rong; Kubota, Tomoya; Mandal, Kalyaneswar; Bezanilla, Francisco; Roux, Benoit; Kent, Stephen B H

Perspective on computational and structural aspects of kinase discovery from IPK2014

IPK2014 会议对激酶发现的计算和结构方面的展望

Martin, Eric; Knapp, Stefan; Engh, Richard A; Moebitz, Henrik; Varin, Thibault; Roux, Benoit; Meiler, Jens; Berdini, Valerio; Baumann, Alexander; Vieth, Michal

Long non-coding RNAs and enhancer RNAs regulate the lipopolysaccharide-induced inflammatory response in human monocytes.

长链非编码RNA和增强子RNA调节人单核细胞中脂多糖诱导的炎症反应

IIott Nicholas E, Heward James A, Roux Benoit, Tsitsiou Eleni, Fenwick Peter S, Lenzi Luca, Goodhead Ian, Hertz-Fowler Christiane, Heger Andreas, Hall Neil, Donnelly Louise E, Sims David, Lindsay Mark A

Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations

利用多尺度预处理加速迭代分子计算的收敛

Tempkin, Jeremy O B; Qi, Bo; Saunders, Marissa G; Roux, Benoit; Dinner, Aaron R; Weare, Jonathan

Virtual high-throughput ligand screening

虚拟高通量配体筛选

Binkowski, T Andrew; Jiang, Wei; Roux, Benoit; Anderson, Wayne F; Joachimiak, Andrzej

Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions

一种用于确定多维自由能景观的自学习自适应伞形采样方法

Wojtas-Niziurski, Wojciech; Meng, Yilin; Roux, Benoit; Bernèche, Simon