Applying efficient implicit nongeometric constraints in alchemical free energy simulations

Toward canonical ensemble distribution from self-guided Langevin dynamics simulation

(2011) Xiongwu Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale conformational sampling of proteins using temperature-accelerated molecular dynamics

(2010) C. F. Abrams et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Simultaneous escaping of explicit and hidden free energy barriers: Application of the orthogonal space random walk strategy in generalized ensemble based conformational sampling

(2009) Lianqing Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

MILCH SHAKE: An efficient method for constraint dynamics applied to alkanes

(2009) A. G. Bailey et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

λ-Dynamics free energy simulation methods

(2009) Jennifer L. Knight et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient constraint dynamics using MILC SHAKE

(2008) A.G. Bailey et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems

(2008) L. Zheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA