𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Conformational Study of the Alanine Dipeptide at the MP2 and DFT Levels

✍ Scribed by Vargas, Rubicelia; Garza, Jorge; Hay, Benjamin P.; Dixon, David A.

Book ID
120515236
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
118 KB
Volume
106
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Comparative study of BSSE correction met
Comparative study of BSSE correction methods at DFT and MP2 levels of theory
✍ Paizs, B�la; Suhai, S�ndor 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB

A comparative study of intermolecular potential energy curves is performed on the complexes H O-HF, H O-H O, H O-H S, and 2 2 2 2 2 Ž H S-H S using nine different basis sets at the MP2 and DFT BLYP and 2 2 . B3LYP levels of theory. The basis set superposition error is corrected by means of the coun

Peptide models. XXXIII. Extrapolation of
Peptide models. XXXIII. Extrapolation of low-level Hartree–Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory
✍ András Perczel; Ödön Farkas; Imre Jákli; Igor A. Topol; Imre G. Csizmadia 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 957 KB

## Abstract At the dawn of the new millenium, new concepts are required for a more profound understanding of protein structures. Together with NMR and X‐ray‐based 3D‐stucture determinations __in silico__ methods are now widely accepted. Homology‐based modeling studies, molecular dynamics methods, a

Solvation effects on alanine dipeptide:
Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Φ, Ψ) energy maps and conformers in the gas phase, ether, and water
✍ Zhi-Xiang Wang; Yong Duan 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 874 KB

## Abstract The effects of solvation on the conformations and energies of alanine dipeptide (AD) have been studied by __ab initio__ calculations up to MP2/cc‐pVTZ//MP2/6‐31G\*\*, utilizing the polarizable continuum model (PCM) to mimic solvation effects. The energy surfaces in the gas phase, ether,

A conformational study of the dehydroala
A conformational study of the dehydroalanine: Dipeptide and homopolypeptide
✍ Carlos Alemán; Juan J. Perez 📂 Article 📅 1993 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 606 KB

A molecular mechanics study of polydehydroalanine [ poly-( AAla) J is presented. For this purpose the AMBER 3a program has been used to perform the calculations. With exception of the point charges, the parameters for the terminal groups were taken from AMBER 3a libraries, whereas those for the AAla