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Showing 1 to 4 of 4 for “"Molecules--Models"”.
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Molecular modeling of DNA with minor groove binding agents and intercalators
… estimate the conformation and orientation of the molecules in tht:ir rt:spcctive binding sites. The mndding study of the bis-lexitropsins showed good agreement with previous modeling studies on distamycin and would be further enhanced by acquisition and interpretation ofNOESY NMR data. The …
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Molecular modeling of water and aqueous electrolytes under electric field: thermal, dielectric, and transport properties
Water plays a critical role in thermal transport, electrochemical energy storage, and electrically driven interfacial phenomena. Accurately capturing its coupled thermo-electrical behavior remains a challenge in MD simulations. This study combines machine learning, and MD simulations to provide a …
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Modeling steric effects in antibody aggregation using rule-based methods
… of molecular geometry into aggregation models can more accurately capture details of the aggregation process, and may lead to insights into how geom- etry affects aggregate formation. However, it is challenging to simulate aggregation due to the computational cost of simulating large …
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AB initio studies of a pentacyclo-undecane cage lactam
Submitted in fulfilment of the requirements for the Degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2003.