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High-throughput molecular dynamics: the powerful new tool for drug discovery

✍ Scribed by Matthew J. Harvey; Gianni De Fabritiis


Book ID
118058613
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
554 KB
Volume
17
Category
Article
ISSN
1359-6446

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## Abstract The atom‐centered partial charges‐approximation is commonly used in current molecular modeling tools as a computationally inexpensive alternative to quantum mechanics for modeling electrostatics. Even today, the use of partial charges remains useful despite significant advances in impro