Abstract: A reasonable description of the conformation energies of each of the amino acids is crucial for modeling protein structures and dynamics. We here used 20 tetrapeptides (ACE-ALA-X-ALA-NME, X) one of 20 amino acids) in 5 conformations (right-handed helix (RR), left-handed helix (RL), -sheet (), antiparallel -sheet (a), and polyproline II (PPII)) as structural models to investigate the relative conformation energies at the MP2/cc-pVTZ//B3LYP/6-31G** level. The results indicate that the energetic pattern (the order and the energy gap) of the five conformations bears certain resemblances among the amino acids in the same class but is quite different among the amino acids in the different classes (e.g., hydrophobic, aromatic, polar and ...
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (...
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Predicting the three-dimensional structure of a protein from its amino acid sequence requires a comp...
Predicting the three-dimensional structure of a protein from its amino acid sequence requires a comp...
Conformational energies are calculated for the glycyl and alanyl dipeptides using four different mol...
The local conformational (phi, chi, chi) preferences of amino acid residues remain an active researc...
The local conformational (phi, chi, chi) preferences of amino acid residues remain an active researc...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Representative pairs of amino acid side chains and nucleic acid bases extracted from available high-...
A Protein is a large molecule that consists of a vast number of atoms; one can only imagine the comp...
A simplified description and a corresponding force field for polypeptides is introduced. Each amino ...
A simplified description and a corresponding force field for polypeptides is introduced. Each amino ...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (...
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Predicting the three-dimensional structure of a protein from its amino acid sequence requires a comp...
Predicting the three-dimensional structure of a protein from its amino acid sequence requires a comp...
Conformational energies are calculated for the glycyl and alanyl dipeptides using four different mol...
The local conformational (phi, chi, chi) preferences of amino acid residues remain an active researc...
The local conformational (phi, chi, chi) preferences of amino acid residues remain an active researc...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Representative pairs of amino acid side chains and nucleic acid bases extracted from available high-...
A Protein is a large molecule that consists of a vast number of atoms; one can only imagine the comp...
A simplified description and a corresponding force field for polypeptides is introduced. Each amino ...
A simplified description and a corresponding force field for polypeptides is introduced. Each amino ...
Novel statistical potentials derived from known protein structures are presented. They are designed ...
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (...
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (...
Novel statistical potentials derived from known protein structures are presented. They are designed ...