Development of molecular simulation methods to accurately represent protein-surface interactions: The effect of pressure and its determination for a system with constrained atoms

Development of molecular simulation methods to accurately represent protein-surface interactions: Method assessment for the calculation of electrostatic effects

(2010) Galen Collier et al.   Biointerphases

Assessment of the Transferability of a Protein Force Field for the Simulation of Peptide-Surface Interactions

(2010) Nadeem A. Vellore et al.   LANGMUIR

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

(2009) Aidan P. Thompson et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM: The biomolecular simulation program

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

Benchmark Experimental Data Set and Assessment of Adsorption Free Energy for Peptide−Surface Interactions

(2009) Yang Wei et al.   LANGMUIR

Calculation of adsorption free energy for solute-surface interactions using biased replica-exchange molecular dynamics

(2008) Feng Wang et al.   Biointerphases

Determination of the Adsorption Free Energy for Peptide−Surface Interactions by SPR Spectroscopy

(2008) Yang Wei et al.   LANGMUIR

Modeling of Peptide Adsorption Interactions with a Poly(lactic acid) Surface

(2008) C. P. O’Brien et al.   LANGMUIR