FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains
出版年份 2017 全文链接
标题
FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 13, Pages 1005-1014
出版商
Wiley
发表日期
2017-03-10
DOI
10.1002/jcc.24775
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。- Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning
- (2016) James L. McDonagh et al. CHEMICAL PHYSICS LETTERS
- Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning
- (2016) Timothy L. Fletcher et al. Journal of Chemical Theory and Computation
- Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging
- (2016) Nicodemo Di Pasquale et al. Journal of Chemical Theory and Computation
- FEREBUS: Highly parallelized engine for kriging training
- (2016) Nicodemo Di Pasquale et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Toward amino acid typing for proteins in FFLUX
- (2016) Timothy L. Fletcher et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Molecular simulation by knowledgeable quantum atoms
- (2016) Paul L A Popelier PHYSICA SCRIPTA
- Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
- (2016) Peter Maxwell et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- QCTFF: On the construction of a novel protein force field
- (2015) Paul L. A. Popelier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- 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
- Realistic sampling of amino acid geometries for a multipolar polarizable force field
- (2015) Timothy J. Hughes et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Prediction of conformationally dependent atomic multipole moments in carbohydrates
- (2015) Salvatore Cardamone et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Transferable atoms: an intra-atomic perspective through the study of homogeneous oligopeptides
- (2015) Peter Maxwell et al. MOLECULAR PHYSICS
- Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine
- (2015) Timothy L. Fletcher et al. THEORETICAL CHEMISTRY ACCOUNTS
- Multipolar electrostatics
- (2014) Salvatore Cardamone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine
- (2012) Matthew J. L. Mills et al. THEORETICAL CHEMISTRY ACCOUNTS
- Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules
- (2011) Pengyu Ren et al. Journal of Chemical Theory and Computation
- Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging
- (2011) Matthew J.L. Mills et al. Computational and Theoretical Chemistry
- Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning
- (2009) Chris M. Handley et al. Journal of Chemical Theory and Computation
- 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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