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Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy

✍ Scribed by Zhang, Da W.; Zhang, J. Z. H.

Book ID
120061608
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
120 KB
Volume
119
Category
Article
ISSN
0021-9606

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## Abstract We present a systematic study of numerical accuracy of various forms of molecular caps that are employed in a recently developed molecular fractionation scheme for full quantum mechanical computation of protein–molecule interaction energy. A previously studied pentapeptide (Gly‐Ser‐Ala‐