Lead optimization mapper: automating free energy calculations for lead optimization-Reference-Cited by-同舟云学术

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Lead optimization mapper: automating free energy calculations for lead optimization

Published:2013-09 Issue:9 Volume:27 Page:755-770
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Liu Shuai,Wu Yujie,Lin Teng,Abel Robert,Redmann Jonathan P.,Summa Christopher M.,Jaber Vivian R.,Lim Nathan M.,Mobley David L.

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-013-9678-y.pdf

Reference69 articles.

1. Beutler T, Mark AE, van Schaik RC, Gerber PR, van Gunsteren WF (1994) Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations. Chem Phys Lett 222(6):529–539

2. Bondy A, Murty U (2008) Graph theory. Springer, New York

3. Boresch S, Bruckner S (2011) Avoiding the van der Waals endpoint problem using serial atomic insertion. J Comput Chem 32(11):2449–2458

4. Boresch S, Karplus M (1999) The role of bonded terms in free energy simulations 2 calculation of their influence on free energy differences of solvation. J Phys Chem A 103(1):119–136. doi: 10.1021/jp981629f

5. Boresch S, Karplus M (1999) The role of bonded terms in free energy simulations: 1. theoretical analysis. J Phys Chem A 103(1):103–118. doi: 10.1021/jp981628n

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