AI Article Synopsis
- The text discusses the complexity of energy surfaces for moderate to large molecules in solution, influenced by both intramolecular (conformational) and intermolecular (many-body) interactions.
- The first principles Monte Carlo (FPMC) method has been enhanced to account for conformational flexibility by introducing three new Monte Carlo move types, allowing for efficient identification of minimum-energy structures.
- The effectiveness of the updated FPMC was validated by examining the conformations of glycerol, glyceraldehyde, and a humic acid monomer, showcasing its capability to analyze systems with both conformational and many-body interactions.
Article Abstract
Moderate to large size molecules in solution have complex energy surfaces due to intramolecular (conformational) and intermolecular (many-body) interactions. The first principles Monte Carlo (FPMC) method, previously shown to effectively locate minimum-energy structures for systems with only many-body complexity, has been extended to address conformational flexibility by adding three new Monte Carlo move types. The primary advantage of the FPMC method is the ability to efficiently locate minimum energy structures of molecules with conformational flexibility in the presence of explicit solvent molecules using highly accurate quantum chemical calculations. The additions to FPMC were validated by studying conformers of glycerol, glyceraldehyde, and a large humic acid monomer unit. The structure of glyceraldehyde in the presence of one and two water molecules was also explored to demonstrate the power of FPMC to study systems with both conformational and many-body degrees of freedom.
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| http://dx.doi.org/10.1021/ci034038h | DOI Listing |
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