Classical molecular mechanics (MM) have become an indispensable tool for studying complex systems that are too large for efficient treatment with quantum mechanics calculations. MM calculations have the potential to complement experimental data, providing unparalleled resolution in time and space. These calculations also provide direct information on coupling of structural and energetic changes, which are difficult to explore using most experiments. Many of the presentations at the conference will show results of MM calculations, but likely will not have the time to explain the strengths and limitations of various MM approaches. This talk will provide background on MM calculations aimed at helping undergraduates understand the methods and tools that are used in a variety of projects. The talk will cover the basics of force fields, energy minimization, molecular dynamics as well as a few common methods for improving conformational sampling. Limitations in the methods will be highlighted.<br/>

Molecular mechanics in computational chemistry: An overview for undergraduates

253rd National Meeting (2017)

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