Global ETD Search

1	Molecular dynamics simulations of the mechanical unfolding of proteins Li, Pai-Chi 28 August 2008 (has links) Not available / text Molecular structure--Computer simulation Proteins
2	A computational study of Trishomocubane amino acid dipeptide Govender, Poomani Penny January 2004 (has links) A dissertation submitted in partial fulfilment of the requirements for the degree of Master of Technology: Chemistry, Durban Institute of Technology, 2004. / 4-amino-(D3)-trishomocubane-4-carboxylic acid (tris-amino acid) is a constrained a-amino acid residue that exhibits peculiar conformational characteristics. The aim of the present study is to provide a deeper understanding of these features, which can be used as a guide when chOOSing@shomocubane as suitable building blocks for peptide design. The Ca carbon of@ishomocubane forms part of the cyclic structure, and consequently a peptidic environment was simulated with an acetyl group on its N-terminus and a methyl amide group on its C-terminus. This study involved a complete exploration of the conformational profile of (Yishomocubane using computational techniques.The parm94 parametization of the AMBER oio forc@eld was used to explore the conformational space of the peptide,Q)\xEFshomocubane. The Ramachandran maps computed at the molecular mechanics level' with the parm94 forc@\xEFeld parameters compared reasonably with the corresponding maps computed at the Hartree Fock (HF) level, using the 6-31G* basis set. The results of this study revealed that the conformational profile of the @ishomocubane peptide can be characterized by four low energy regions, viz., C7ax, C7eq, 310 and al helical structures. / M Amino acids--Synthesis Peptides--Synthesis Molecular structure--Data processing Molecular structure--Computer simulation
3	Computer Simulations of Water in Nonpolar Cavities and Proteins Yin, Hao January 2007 (has links) (PDF) No description available. Water -- Thermal properties
4	Computer Simulations of Partially Confined Water Vaitheeswaran, Subramanian January 2004 (has links) (PDF) No description available. Molecules -- Models Water
5	AB initio studies of a pentacyclo-undecane cage lactam Singh, Thishana January 2003 (has links) Thesis (M.Tech.: Chemistry)-Dept. of Chemistry, Durban Institute of Technology, 2003 ix, 70 leaves + 1 computer laser optical disc / The purpose of this study is to utilize computational techniques in the determination of the mechanistic pathways for the one-pot conversion of a pentacyclo-undecane (PCU) dione 1.1 to a pentacyclo-undecane cage lactam 1.2. Molecular structure--Data processing Molecules--Models--Data processing Molecular structure--Computer simulation Hartree-Fock approximation Chemistry--Dissertations, Academic Amino acids--Synthesis
6	AB initio studies of a pentacyclo-undecane cage lactam Singh, Thishana January 2003 (has links) Thesis (M.Tech.: Chemistry)-Dept. of Chemistry, Durban Institute of Technology, 2003 ix, 70 leaves + 1 computer laser optical disc / The purpose of this study is to utilize computational techniques in the determination of the mechanistic pathways for the one-pot conversion of a pentacyclo-undecane (PCU) dione 1.1 to a pentacyclo-undecane cage lactam 1.2. Molecular structure--Data processing Molecules--Models--Data processing Molecular structure--Computer simulation Hartree-Fock approximation Chemistry--Dissertations, Academic Amino acids--Synthesis

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