Alexander D. MacKerell Jr.

	2011
18		Sunhwan Jo, Kevin C. Song, Heather Desaire, Alexander D. MacKerell Jr., Wonpil Im: Glycan reader: Automated sugar identification and simulation preparation for carbohydrates and glycoproteins. Journal of Computational Chemistry 32(14): 3135-3141 (2011)
	2009
17		Bernard R. Brooks, Charles L. Brooks III, Alexander D. MacKerell Jr., L. Nilsson, Robert J. Petrella, Benoît Roux, Y. Won, G. Archontis, Christian Bartels, S. Boresch, Amedeo Caflisch, Leo S. D. Caves, Qiang Cui, Aaron R. Dinner, Michael Feig, S. Fischer, Jiali Gao, Milan Hodoscek, Wonpil Im, Krzysztof Kuczera, Themis Lazaridis, J. Ma, V. Ovchinnikov, Emanuele Paci, Richard W. Pastor, C. B. Post, J. Z. Pu, Michael Schaefer, Bruce Tidor, Richard M. Venable, H. Lee Woodcock III, X. Wu, W. Yang, Darrin M. York, Martin Karplus: CHARMM: The biomolecular simulation program. Journal of Computational Chemistry 30(10): 1545-1614 (2009)
16		Pedro E. M. Lopes, Guillaume Lamoureux, Alexander D. MacKerell Jr.: Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator. Journal of Computational Chemistry 30(12): 1821-1838 (2009)
15		Olgun Guvench, Alexander D. MacKerell Jr.: Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation. PLoS Computational Biology 5(7): (2009)
	2008
14		Olgun Guvench, Shannon N. Greene, Ganesh Kamath, John W. Brady, Richard M. Venable, Richard W. Pastor, Alexander D. MacKerell Jr.: Additive empirical force field for hexopyranose monosaccharides. Journal of Computational Chemistry 29(15): 2543-2564 (2008)
	2007
13		Evelyn Mayaan, Adam Moser, Alexander D. MacKerell Jr., Darrin M. York: CHARMM force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymes. Journal of Computational Chemistry 28(2): 495-507 (2007)
	2005
12		Alba T. Macias, Md. Younus Mia, Guanjun Xia, Jun Hayashi, Alexander D. MacKerell Jr.: Lead Validation and SAR Development via Chemical Similarity Searching; Application to Compounds Targeting the pY+3 Site of the SH2 Domain of p56lck. Journal of Chemical Information and Modeling 45(6): 1759-1766 (2005)
11		Alba T. Macias, Alexander D. MacKerell Jr.: CH/ interactions involving aromatic amino acids: Refinement of the CHARMM tryptophan force field. Journal of Computational Chemistry 26(14): 1452-1463 (2005)
	2004
10		Alexander D. MacKerell Jr., Michael Feig, Charles L. Brooks III: Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations. Journal of Computational Chemistry 25(11): 1400-1415 (2004)
9		Sandeep Patel, Alexander D. MacKerell Jr., Charles L. Brooks III: CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. Journal of Computational Chemistry 25(12): 1504-1514 (2004)
8		Alexander D. MacKerell Jr.: Empirical force fields for biological macromolecules: Overview and issues. Journal of Computational Chemistry 25(13): 1584-1604 (2004)
	2003
7		Yongping Pan, Niu Huang, Sam Cho, Alexander D. MacKerell Jr.: Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening. Journal of Chemical Information and Computer Sciences 43(1): 267-272 (2003)
	2002
6		I Jen Chen, Daxu Yin, Alexander D. MacKerell Jr.: Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds. Journal of Computational Chemistry 23(2): 199-213 (2002)
	2000
5		Alexander D. MacKerell Jr., Nilesh K. Banavali: All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution. Journal of Computational Chemistry 21(2): 105-120 (2000)
4		Nicolas Foloppe, Alexander D. MacKerell Jr.: All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data. Journal of Computational Chemistry 21(2): 86-104 (2000)
3		Daniel Barsky, Nicolas Foloppe, Sarah Ahmadia, David M. Wilson III, Alexander D. MacKerell Jr.: New insights into the structure of abasic DNA from molecular dynamics simulations. Nucleic Acids Research 28(13): 2613-2626 (2000)
	1998
2		Daxu Yin, Alexander D. MacKerell Jr.: Combined ab initio/empirical approach for optimization of Lennard-Jones parameters. Journal of Computational Chemistry 19(3): 334-348 (1998)
	1997
1		Joseph J. Pavelites, Jiali Gao, Paul A. Bash, Alexander D. MacKerell Jr.: A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides. Journal of Computational Chemistry 18(2): 221-239 (1997)

Coauthor Index

1	Sarah Ahmadia	[3]
2	G. Archontis	[17]
3	Nilesh K. Banavali	[5]
4	Daniel Barsky	[3]
5	Christian Bartels	[17]
6	Paul A. Bash	[1]
7	S. Boresch	[17]
8	John W. Brady	[14]
9	Bernard R. Brooks	[17]
10	Charles L. Brooks III	[9] [10] [17]
11	Amedeo Caflisch	[17]
12	Leo S. D. Caves	[17]
13	I Jen Chen	[6]
14	Sam Cho	[7]
15	Qiang Cui	[17]
16	Heather Desaire	[18]
17	Aaron R. Dinner	[17]
18	Michael Feig	[10] [17]
19	S. Fischer	[17]
20	Nicolas Foloppe	[3] [4]
21	Jiali Gao	[1] [17]
22	Shannon N. Greene	[14]
23	Olgun Guvench	[14] [15]
24	Jun Hayashi	[12]
25	Milan Hodoscek	[17]
26	Niu Huang	[7]
27	Wonpil Im	[17] [18]
28	Sunhwan Jo	[18]
29	Ganesh Kamath	[14]
30	Martin Karplus	[17]
31	Krzysztof Kuczera	[17]
32	Guillaume Lamoureux	[16]
33	Themis Lazaridis	[17]
34	Pedro E. M. Lopes	[16]
35	J. Ma	[17]
36	Alba T. Macias	[11] [12]
37	Evelyn Mayaan	[13]
38	Md. Younus Mia	[12]
39	Adam Moser	[13]
40	L. Nilsson	[17]
41	V. Ovchinnikov	[17]
42	Emanuele Paci	[17]
43	Yongping Pan	[7]
44	Richard W. Pastor	[14] [17]
45	Sandeep Patel	[9]
46	Joseph J. Pavelites	[1]
47	Robert J. Petrella	[17]
48	C. B. Post	[17]
49	J. Z. Pu	[17]
50	Benoît Roux	[17]
51	Michael Schaefer	[17]
52	Kevin C. Song	[18]
53	Bruce Tidor	[17]
54	Richard M. Venable	[14] [17]
55	David M. Wilson III	[3]
56	Y. Won	[17]
57	H. Lee Woodcock III	[17]
58	X. Wu	[17]
59	Guanjun Xia	[12]
60	W. Yang	[17]
61	Daxu Yin	[2] [6]
62	Darrin M. York	[13] [17]

Colors in the list of coauthors

Last update Sun Jun 3 16:06:10 2012 CET by the DBLP Team — Data released under the ODC-BY 1.0 license — See also our legal information page