Prediction of octanol-water partition coefficients for the SAMPL6-logP molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields
出版年份 2020 全文链接
标题
Prediction of octanol-water partition coefficients for the SAMPL6-logP molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields
作者
关键词
-
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume -, Issue -, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2020-01-20
DOI
10.1007/s10822-019-00267-z
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge
- (2020) Mehtap Işık et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies
- (2018) Edithe Selwa et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
- (2018) Mehtap Işık et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
- (2017) Leela S. Dodda et al. NUCLEIC ACIDS RESEARCH
- Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
- (2016) Ignacio Soteras Gutiérrez et al. BIOORGANIC & MEDICINAL CHEMISTRY
- A Simple Method for Automated Equilibration Detection in Molecular Simulations
- (2016) John D. Chodera Journal of Chemical Theory and Computation
- Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge
- (2016) Caitlin C. Bannan et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields
- (2016) S. Shanaka Paranahewage et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field
- (2016) Ian M. Kenney et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
- (2015) James A. Maier et al. Journal of Chemical Theory and Computation
- Guidelines for the analysis of free energy calculations
- (2015) Pavel V. Klimovich et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field
- (2014) Oliver Beckstein et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Automatic GROMACS Topology Generation and Comparisons of Force Fields for Solvation Free Energy Calculations
- (2014) Magnus Lundborg et al. JOURNAL OF PHYSICAL CHEMISTRY B
- CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
- (2013) Jing Huang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Solubility of Water in Octan-1-ol from (275 to 369) K
- (2012) Brian E. Lang JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
- (2012) K. Vanommeslaeghe et al. Journal of Chemical Information and Modeling
- Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
- (2012) K. Vanommeslaeghe et al. Journal of Chemical Information and Modeling
- Transporters, Trojan horses and therapeutics: suitability of bile acid and peptide transporters for drug delivery
- (2011) Werner Kramer BIOLOGICAL CHEMISTRY
- Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field
- (2011) Oliver Beckstein et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration
- (2010) Miguel Jorge et al. Journal of Chemical Theory and Computation
- Accounting for Polarization Cost When Using Fixed Charge Force Fields. II. Method and Application for Computing Effect of Polarization Cost on Free Energy of Hydration
- (2010) William C. Swope et al. JOURNAL OF PHYSICAL CHEMISTRY B
- CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
- (2009) K. Vanommeslaeghe et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Statistically optimal analysis of samples from multiple equilibrium states
- (2008) Michael R. Shirts et al. JOURNAL OF CHEMICAL PHYSICS
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
- (2007) Berk Hess Journal of Chemical Theory and Computation
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search