Normal-Mode-Analysis–Monitored Energy Minimization Procedure for Generating Small–Molecule Bound Conformations

Open Access

Peer-reviewed

Research Article

Qi Wang,

Affiliation Computer–Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America
⨯
Yuan-Ping Pang

*To whom correspondence should be addressed. E-mail: pang@mayo.edu

Affiliation Computer–Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America
⨯

About the Authors

Qi Wang

Affiliation Computer–Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

Yuan-Ping Pang

*To whom correspondence should be addressed. E-mail: pang@mayo.edu

Affiliation Computer–Aided Molecular Design Laboratory, Mayo Clinic, Rochester, Minnesota, United States of America

The authors have declared that no competing interests exist.

Conceived and designed the experiments: YP. Performed the experiments: QW. Analyzed the data: YP QW. Wrote the paper: YP QW.

Crystal structure
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Potential energy
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Computer software
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Mathematical functions
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Molecular structure
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Small molecules
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Clustering algorithms
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Vibration
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