Absolute binding free energies for the SAMPL6 cucurbit[8]uril host–guest challenge via the AMOEBA polarizable force field
Published 2018 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Absolute binding free energies for the SAMPL6 cucurbit[8]uril host–guest challenge via the AMOEBA polarizable force field
Authors
Keywords
-
Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 32, Issue 10, Pages 1087-1095
Publisher
Springer Nature America, Inc
Online
2018-10-15
DOI
10.1007/s10822-018-0147-5
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
- (2018) Changsheng Zhang et al. Journal of Chemical Theory and Computation
- Tinker 8: Software Tools for Molecular Design
- (2018) Joshua A. Rackers et al. Journal of Chemical Theory and Computation
- Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
- (2017) Robert M. Parrish et al. Journal of Chemical Theory and Computation
- Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs
- (2017) Matthew Harger et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry
- (2017) Billy J. Williams-Noonan et al. JOURNAL OF MEDICINAL CHEMISTRY
- Overview of the SAMPL5 host–guest challenge: Are we doing better?
- (2016) Jian Yin et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field
- (2016) David R. Bell et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Cucurbituril-Based Molecular Recognition
- (2015) Steven J. Barrow et al. CHEMICAL REVIEWS
- Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
- (2015) Michael J. Robertson et al. Journal of Chemical Theory and Computation
- Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
- (2015) Marie L. Laury et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The SAMPL4 host–guest blind prediction challenge: an overview
- (2014) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Helix stability of oligoglycine, oligoalanine, and oligo-β-alanine dodecamers reflected by hydrogen-bond persistence
- (2014) Chengyu Liu et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
- (2013) Yue Shi et al. Journal of Chemical Theory and Computation
- An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field
- (2013) Jin Yu Xiang et al. Journal of Chemical Theory and Computation
- Perspective: Alchemical free energy calculations for drug discovery
- (2012) David L. Mobley et al. JOURNAL OF CHEMICAL PHYSICS
- Blind prediction of host–guest binding affinities: a new SAMPL3 challenge
- (2012) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules
- (2011) Pengyu Ren et al. Journal of Chemical Theory and Computation
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
- (2009) Giovanni Bussi et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic thermostats: comparison of local and global schemes
- (2008) Giovanni Bussi et al. COMPUTER PHYSICS COMMUNICATIONS
- Calculation of protein-ligand binding free energy by using a polarizable potential
- (2008) D. Jiao et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now