PathOpt-A global transition state search approach: Outline of algorithm

Optimizing transition states via kernel-based machine learning

(2012) Zachary D. Pozun et al.   JOURNAL OF CHEMICAL PHYSICS

A New Tabu-Search-Based Algorithm for Solvation of Proteins

(2012) Christoph Grebner et al.   Journal of Chemical Theory and Computation

Energy Landscape Investigations Using the Prescribed Path Method in the ZnO System

(2012) Dejan Zagorac et al.   Journal of Physical Chemistry C

Determination of reaction coordinates via locally scaled diffusion map

(2011) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Efficiency of tabu-search-based conformational search algorithms

(2011) Christoph Grebner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initio and empirical energy landscapes of (MgF2)nclusters (n = 3, 4)

(2011) S. Neelamraju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Global optimization

(2011) Bernd Hartke   Wiley Interdisciplinary Reviews-Computational Molecular Science

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Instantaneous Normal Modes as an Unforced Reaction Coordinate for Protein Conformational Transitions

(2010) Cheng Peng et al.   BIOPHYSICAL JOURNAL

Communication: κ-dynamics—An exact method for accelerating rare event classical molecular dynamics

(2010) Chun-Yaung Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

(2010) Johannes M. Dieterich et al.   JOURNAL OF CHEMICAL PHYSICS

Dominant reaction pathways in protein folding: A direct validation against molecular dynamics simulations

(2010) Pietro Faccioli et al.   JOURNAL OF CHEMICAL PHYSICS

The Energy Landscape, Folding Pathways and the Kinetics of a Knotted Protein

(2010) Michael C. Prentiss et al.   PLoS Computational Biology

Tabu Search Based Strategies for Conformational Search†

(2009) Svetlana Stepanenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Superlinearly converging dimer method for transition state search

(2008) Johannes Kästner et al.   JOURNAL OF CHEMICAL PHYSICS

Folding Pathways and Rates for the Three-Stranded β-Sheet Peptide Beta3s using Discrete Path Sampling

(2008) Joanne M. Carr et al.   JOURNAL OF PHYSICAL CHEMISTRY B

New Tabu Search based global optimization methods outline of algorithms and study of efficiency

(2007) Svetlana Stepanenko et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY