 Connection
Michael Shirts to Computer Simulation
This is a "connection" page, showing publications Michael Shirts has written about Computer Simulation.
|
|
| |
Connection Strength |
|
 |
|
 |
| |
0.843 |
|
|
|
-
Shirts MR, Pande VS. Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration. J Chem Phys. 2005 Apr 08; 122(14):144107.
Score: 0.181
-
Boothroyd S, Wang LP, Mobley DL, Chodera JD, Shirts MR. Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation. J Chem Theory Comput. 2022 Jun 14; 18(6):3566-3576.
Score: 0.148
-
Madin OC, Boothroyd S, Messerly RA, Fass J, Chodera JD, Shirts MR. Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models. J Chem Inf Model. 2022 02 28; 62(4):874-889.
Score: 0.146
-
Paliwal H, Shirts MR. Multistate reweighting and configuration mapping together accelerate the efficiency of thermodynamic calculations as a function of molecular geometry by orders of magnitude. J Chem Phys. 2013 Apr 21; 138(15):154108.
Score: 0.079
-
Shirts MR. Best practices in free energy calculations for drug design. Methods Mol Biol. 2012; 819:425-67.
Score: 0.072
-
Shirts MR, Mobley DL, Chodera JD, Pande VS. Accurate and efficient corrections for missing dispersion interactions in molecular simulations. J Phys Chem B. 2007 Nov 15; 111(45):13052-63.
Score: 0.054
-
Shirts MR, Pande VS. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models. J Chem Phys. 2005 Apr 01; 122(13):134508.
Score: 0.045
-
Pande VS, Baker I, Chapman J, Elmer SP, Khaliq S, Larson SM, Rhee YM, Shirts MR, Snow CD, Sorin EJ, Zagrovic B. Atomistic protein folding simulations on the submillisecond time scale using worldwide distributed computing. Biopolymers. 2003 Jan; 68(1):91-109.
Score: 0.039
-
Bannan CC, Burley KH, Chiu M, Shirts MR, Gilson MK, Mobley DL. Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge. J Comput Aided Mol Des. 2016 11; 30(11):927-944.
Score: 0.025
-
Klimovich PV, Shirts MR, Mobley DL. Guidelines for the analysis of free energy calculations. J Comput Aided Mol Des. 2015 May; 29(5):397-411.
Score: 0.023
-
Bu L, Nimlos MR, Shirts MR, St?hlberg J, Himmel ME, Crowley MF, Beckham GT. Product binding varies dramatically between processive and nonprocessive cellulase enzymes. J Biol Chem. 2012 Jul 13; 287(29):24807-13.
Score: 0.019
-
Jayachandran G, Shirts MR, Park S, Pande VS. Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics. J Chem Phys. 2006 Aug 28; 125(8):084901.
Score: 0.012
|
Connection Strength
The connection strength for concepts is the sum of the scores for each matching publication.
Publication scores are based on many factors, including how long ago they were written and whether the person is a first or senior author.
|