scholarly article | Q13442814 |
P8978 | DBLP publication ID | journals/jcc/KonigB11 |
P356 | DOI | 10.1002/JCC.21687 |
P698 | PubMed publication ID | 21387335 |
P50 | author | Stefan Boresch | Q50104475 |
Gerhard König | Q57079734 | ||
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Estimating kinetic rates from accelerated molecular dynamics simulations: alanine dipeptide in explicit solvent as a case study | Q46780299 | ||
P433 | issue | 6 | |
P304 | page(s) | 1082-1090 | |
P577 | publication date | 2010-11-04 | |
P1433 | published in | Journal of Computational Chemistry | Q3186908 |
P1476 | title | Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules. | |
P478 | volume | 32 |
Q57810877 | A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes |
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Q48054550 | Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections |
Q57397675 | Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge |
Q30277239 | Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials |
Q37607031 | Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method |
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Q30422862 | Perspective: Alchemical free energy calculations for drug discovery |
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Q41376030 | Two Dimensional Window Exchange Umbrella Sampling for Transmembrane Helix Assembly |
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