| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/TofoleanuLPKHBS17 |
| P356 | DOI | 10.1007/S10822-016-9965-5 |
| P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/s10822-016-9965-5 |
| P8608 | Fatcat ID | release_k3vb6pw5pjaxrcqk2fcojpzjye |
| P932 | PMC publication ID | 6472255 |
| P698 | PubMed publication ID | 27696242 |
| P50 | author | Chaok Seok | Q28914821 |
| Frank C Pickard | Q42382229 | ||
| Juyong Lee | Q51319975 | ||
| Jing Huang | Q51599768 | ||
| Gerhard König | Q57079734 | ||
| Florentina Tofoleanu | Q88469737 | ||
| Bernard R Brooks | Q88713550 | ||
| Minkyung Baek | Q110951880 | ||
| P2860 | cites work | Canonical dynamics: Equilibrium phase-space distributions | Q21709091 |
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| Development and testing of a general amber force field | Q29547642 | ||
| A semiempirical free energy force field with charge-based desolvation | Q29614316 | ||
| Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge. | Q30358437 | ||
| Standard binding free energies from computer simulations: What is the best strategy? | Q30540733 | ||
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| The SAMPL4 host-guest blind prediction challenge: an overview. | Q33740864 | ||
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| CHARMM-GUI Ligand Binder for absolute binding free energy calculations and its application | Q36569443 | ||
| Calculation of protein-ligand binding free energy by using a polarizable potential | Q36609140 | ||
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| Calculation of protein-ligand binding affinities. | Q36698596 | ||
| BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge. | Q36801376 | ||
| Binding of small-molecule ligands to proteins: "what you see" is not always "what you get". | Q37372747 | ||
| Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes | Q37701502 | ||
| Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK. | Q37730016 | ||
| Overview of the SAMPL5 host-guest challenge: Are we doing better? | Q38818618 | ||
| Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations | Q39901298 | ||
| Predicting small-molecule solvation free energies: an informal blind test for computational chemistry | Q40131892 | ||
| pH-dependent binding of guests in the cavity of a polyhedral coordination cage: reversible uptake and release of drug molecules | Q41588828 | ||
| Treating entropy and conformational changes in implicit solvent simulations of small molecules | Q41870076 | ||
| Overcoming dissipation in the calculation of standard binding free energies by ligand extraction | Q41972661 | ||
| Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions | Q42386479 | ||
| Guest binding and orientation within open nanoscale hosts | Q42691874 | ||
| Replica-exchange method in van der Waals radius space: overcoming steric restrictions for biomolecules. | Q43101417 | ||
| Hamiltonian replica-permutation method and its applications to an alanine dipeptide and amyloid-β(29-42) peptides | Q43862105 | ||
| Expansion of the sigma-hole concept | Q46198303 | ||
| Evaluation of GalaxyDock Based on the Community Structure-Activity Resource 2013 and 2014 Benchmark Studies | Q47569264 | ||
| GalaxyDock2: protein-ligand docking using beta-complex and global optimization | Q47573321 | ||
| LigDockCSA: protein-ligand docking using conformational space annealing. | Q47579891 | ||
| The SAMPL2 blind prediction challenge: introduction and overview. | Q51145300 | ||
| 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 | ||
| CHARMM: A program for macromolecular energy, minimization, and dynamics calculations | Q53340989 | ||
| The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun | Q57402104 | ||
| Density Functionals with Broad Applicability in Chemistry | Q57402112 | ||
| Avoiding the van der Waals endpoint problem using serial atomic insertion | Q57831745 | ||
| Unorthodox uses of Bennett's acceptance ratio method | Q57831750 | ||
| Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field | Q58048721 | ||
| A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview | Q59795439 | ||
| C-H...X--R (X = Cl, Br, and I) hydrogen bonds drive the complexation properties of a nanoscale molecular basket | Q74013513 | ||
| Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods | Q74262946 | ||
| Equilibrium Free Energies from Nonequilibrium Measurements Using Maximum-Likelihood Methods | Q79283802 | ||
| A deuterated deep-cavity cavitand confirms the importance of C-H...X-R hydrogen bonds in guest binding | Q82617112 | ||
| Nonmonotonic assembly of a deep-cavity cavitand | Q83604855 | ||
| Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies | Q87611444 | ||
| P433 | issue | 1 | |
| P304 | page(s) | 107-118 | |
| P577 | publication date | 2016-09-30 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge | |
| P478 | volume | 31 |
| Q90654126 | Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative |
| Q57463686 | Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges |
| Q38818618 | Overview of the SAMPL5 host-guest challenge: Are we doing better? |
| Q58556734 | Overview of the SAMPL6 host-guest binding affinity prediction challenge |
| Q39235195 | Predicting Binding Free Energies: Frontiers and Benchmarks |
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