CHARMM-GUI是CHARMM模拟软件的Web版,可以方便地进行生物分子的建模、模拟、分析,同时提供了多种生物分子结构模拟计算的方案。此外,其构建的模型可输出用于CHARMM、NAMD、GROMACS、AMBER、GENESIS、Tinker、LAMMPS、Desmond和OpenMM软件。 (官网图片) 官网地址:charmm-gui.org/ 参考文献: S. Jo, T. Kim, V.G. Iyer...
G.; Im, W. Software news and updates - CHARMM-GUI: A web-based graphical user interface for CHARMM. J. Comput. Chem. 2008, 29 (11), 1859-1865.Jo, S.; Kim, T.; Iyer, V. G.; Im, W. Software News and Updates - CHARNIM-GUI: A Web- Based Grraphical User Interface f...
CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-gui.org , has been developed to provide a web-based graphical user interface to ge...
通过化学软件如ChemDraw或者一些websever 如swissADME 等可以估算log P,但这些都是估算的,准确度有待提高。 SwissADMEwww.swissadme.ch/ 另一个方法就是通过分子动力学模拟的炼金术计算来模拟小分子逐渐被抽离水溶液体系时的自由能变化,那么小分子溶于水的自由能就是这个数值的相反数,这是目前比较准确的方法,...
CHARMM-GUI PACE CG Builder for Solution, Micelle, and Bilayer Coarse-Grained Simulations.pdf 2015-12-19上传 CHARMM-GUI PACE CG Builder for Solution, Micelle, and Bilayer Coarse-Grained Simulations 文档格式: .pdf 文档大小: 1.79M 文档页数: ...
According to their website, moltemplate “is not suitable for all-atom protein simulations”. When utilizing moltemplate’s linear stacking method to generate initial polymer conformations, long equilibration simulations of tens to hundreds of nanoseconds are required before the melt is well relaxed. ...
比較ambermd.org 和 charmm-gui.org 過去三個月的全球排名趨勢,或深入分析 ambermd.org 在特定類別或國家的排名,並與 charmm-gui.org 進行對比。 同類排名化學(在美國)國家/地區排名在美國全球排名 AugSepOct6496128160 排名 上個月類別排名 ambermd.org#108 charmm-gui.org#141查看熱門網站流量...
CHARMM-GUI, http://www.charmm-gui.org, has been developed to provide a web-based graphical user interface to generate various input files and molecular systems to facilitate and standardize the usage of common and advanced simulation techniques in CHARMM. The wet) environment provides an ideal ...
cardiovascular regulationNot Availabledoi:10.1016/j.bpj.2010.12.1067Jo, SunhwanIm, WonpilElsevier Inc.Biophysical JournalJo S, Im W. CHARMM-GUI: Brining Advanced Computational Techniques to Web Interface. Biophys J. 2011; 100(3):156-. WOS:000306288601233....
CHARMM‐GUI: A web‐based graphical user interface for CHARMM CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coord... S Jo,T Kim,VG Iyer,... - 《Journal of Computational Chemistry》 被引量: ...