| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcc/YangAS13 |
| P356 | DOI | 10.1002/JCC.23127 |
| P698 | PubMed publication ID | 23109246 |
| P5875 | ResearchGate publication ID | 232739039 |
| P2093 | author name string | Li Yang | |
| Alauddin Ahmed | |||
| Stanley I Sandler | |||
| P2860 | cites work | Convergence of sampling in protein simulations. | Q52044232 |
| Reversible multiple time scale molecular dynamics | Q56157167 | ||
| Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins | Q56776034 | ||
| M.DynaMix – a scalable portable parallel MD simulation package for arbitrary molecular mixtures | Q56866501 | ||
| Molecular dynamics with coupling to an external bath | Q57569060 | ||
| Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation | Q57634715 | ||
| Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration | Q57634748 | ||
| Molecular simulation of the hydration Gibbs energy of barbiturates | Q57634759 | ||
| Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States | Q27349838 | ||
| Scalable molecular dynamics with NAMD | Q27860718 | ||
| GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation | Q27860944 | ||
| GROMACS: fast, flexible, and free | Q27860998 | ||
| The missing term in effective pair potentials | Q29542481 | ||
| Alchemical prediction of hydration free energies for SAMPL. | Q30419602 | ||
| Statistically optimal analysis of samples from multiple equilibrium states | Q30438437 | ||
| Potential energy functions for atomic-level simulations of water and organic and biomolecular systems | Q33784252 | ||
| Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data | Q34006936 | ||
| Ensemble-based convergence analysis of biomolecular trajectories | Q34680324 | ||
| Is an intuitive convergence definition of molecular dynamics simulations solely based on the root mean square deviation possible? | Q35134806 | ||
| Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations | Q36257929 | ||
| Comparison of free energy methods for molecular systems | Q36658081 | ||
| Quantifying uncertainty and sampling quality in biomolecular simulations | Q37747057 | ||
| Solvation free energies and hydration structure of N-methyl-p-nitroaniline | Q38424663 | ||
| Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
| Predicting small-molecule solvation free energies: an informal blind test for computational chemistry | Q40131892 | ||
| 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies | Q40264016 | ||
| Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation. | Q40271788 | ||
| Charge asymmetries in hydration of polar solutes. | Q42557446 | ||
| The calculation of chemical potential of organic solutes in dense liquid phases by using expanded ensemble Monte Carlo simulations | Q43285708 | ||
| The solubility of gases and vapours in dry octan-1-ol at 298 K. | Q43693726 | ||
| Assessing equilibration and convergence in biomolecular simulations | Q44060639 | ||
| A general treatment of solubility. 1. The QSPR correlation of solvation free energies of single solutes in series of solvents | Q44665073 | ||
| Determination of solvation free energies by adaptive expanded ensemble molecular dynamics | Q44989193 | ||
| Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent. | Q46136993 | ||
| Optimization of expanded ensemble methods | Q47206131 | ||
| A NEW MEASURE OF RANK CORRELATION | Q50368941 | ||
| Solvation free energy of amino acids and side-chain analogues. | Q51075650 | ||
| Let's get honest about sampling. | Q51604998 | ||
| Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration. | Q51608657 | ||
| Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method. | Q51608662 | ||
| Solvation free energies of amino acid side chain analogs for common molecular mechanics water models. | Q51633889 | ||
| Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds. | Q51907442 | ||
| P433 | issue | 4 | |
| P304 | page(s) | 284-293 | |
| P577 | publication date | 2012-10-29 | |
| P1433 | published in | Journal of Computational Chemistry | Q3186908 |
| P1476 | title | Comparison of two simulation methods to compute solvation free energies and partition coefficients. | |
| P478 | volume | 34 |
| Q46105073 | Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database |
| Q34541312 | Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge |
| Q41349313 | Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water. |
| Q34983895 | Molecular dynamics simulations of water/mucus partition coefficients for feeding stimulants in fish and the implications for olfaction |
| Q89460097 | Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models |
| Q40006620 | Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation |
| Q46287008 | Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers. |
| Q47395154 | Study of procaine and tetracaine in the lipid bilayer using molecular dynamics simulation. |
Search more.