Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX
出版年份 2018 全文链接
标题
Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX
作者
关键词
-
出版物
MOLECULAR SIMULATION
Volume 44, Issue 11, Pages 881-890
出版商
Informa UK Limited
发表日期
2018-02-12
DOI
10.1080/08927022.2018.1431837
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms
- (2017) James L. McDonagh et al. Journal of Chemical Theory and Computation
- Geometry Optimization with Machine Trained Topological Atoms
- (2017) François Zielinski et al. Scientific Reports
- Analytic Gradients for the Effective Fragment Molecular Orbital Method
- (2016) Colleen Bertoni et al. Journal of Chemical Theory and Computation
- Unknown
- (2016) JOURNAL OF COMPUTATIONAL CHEMISTRY
- Molecular simulation by knowledgeable quantum atoms
- (2016) Paul L A Popelier PHYSICA SCRIPTA
- The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging
- (2016) Peter Maxwell et al. THEORETICAL CHEMISTRY ACCOUNTS
- QCTFF: On the construction of a novel protein force field
- (2015) Paul L. A. Popelier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Dynamic properties of force fields
- (2015) F. Vitalini et al. JOURNAL OF CHEMICAL PHYSICS
- Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment
- (2015) Sarah Rauscher et al. Journal of Chemical Theory and Computation
- Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States
- (2015) Stefano Piana et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Multipolar electrostatics
- (2014) Salvatore Cardamone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Optimizing Protein–Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field
- (2013) Dail E. Chapman et al. Journal of Chemical Theory and Computation
- Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine
- (2013) Shaun M. Kandathil et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine
- (2012) Matthew J. L. Mills et al. THEORETICAL CHEMISTRY ACCOUNTS
- Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm
- (2010) C. J. F. Solano et al. JOURNAL OF CHEMICAL PHYSICS
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments
- (2008) Michael G. Darley et al. Journal of Chemical Theory and Computation
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