Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology

Theoretical Study of the Competition between Intramolecular Hydrogen Bonds and Solvation in the Cys-Asn-Ser Tripeptide

(2010) Catalina Soriano-Correa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multicanonicalab initoQM/MM molecular dynamics simulation of a peptide in an aqueous environment

(2009) Ryota Jono et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective†

(2009) Gustavo de M. Seabra et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: Comparisons with IR and vibrational circular dichroism spectra

(2008) Kijeong Kwac et al.   JOURNAL OF CHEMICAL PHYSICS

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients

(2008) Takeshi Yamamoto   JOURNAL OF CHEMICAL PHYSICS

Determination of Conformational Preferences of Dipeptides Using Vibrational Spectroscopy

(2008) Jože Grdadolnik et al.   JOURNAL OF PHYSICAL CHEMISTRY B