Multistate reweighting and configuration mapping together accelerate the efficiency of thermodynamic calculations as a function of molecular geometry by orders of magnitude

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

Escorted free energy simulations

(2011) Suriyanarayanan Vaikuntanathan et al.   JOURNAL OF CHEMICAL PHYSICS

A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods

(2011) Himanshu Paliwal et al.   Journal of Chemical Theory and Computation

Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition

(2011) Jeff Wereszczynski et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation

(2010) Tai Boon Tan et al.   JOURNAL OF CHEMICAL PHYSICS

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

Escorted Free Energy Simulations: Improving Convergence by Reducing Dissipation

(2008) Suriyanarayanan Vaikuntanathan et al.   PHYSICAL REVIEW LETTERS