DOI: 10.1007/bf00125505. An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes

An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes

10.1007/bf00125505

Crossref journal-article

Springer Science and Business Media LLC

Journal of Computer-Aided Molecular Design (297)

Bibliography

Gerber, P. R., Mark, A. E., & van Gunsteren, W. F. (1993). An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes. Journal of Computer-Aided Molecular Design, 7(3), 305â323.

Authors 3

Paul R. Gerber (first)
Alan E. Mark (additional)
Wilfred F. van Gunsteren (additional)

References 15 Referenced 41

Beveridge, D.L. and DiCapua, F.M., Annu. Rev. Biophys. Biophys. Chem., 18 (1989) 431. (10.1146/annurev.bb.18.060189.002243) / Annu. Rev. Biophys. Biophys. Chem. by D.L. Beveridge (1989)
Wong, C.F., J. Am. Chem. Soc., 113 (1991) 3208. (10.1021/ja00008a079) / J. Am. Chem. Soc. by C.F. Wong (1991)
Gao, J., Kuczera, A., Tidor, B. and Karplus, M., Science, 244 (1989) 1069. (10.1126/science.2727695) / Science by J. Gao (1989)
Cross, A.J., Chem. Phys. Lett., 128 (1986) 198. (10.1016/0009-2614(86)80325-6) / Chem. Phys. Lett. by A.J. Cross (1986)
McDonald, J.J. and Brooks III, C.L., J. Am. Chem. Soc., 114 (1992) 2062. (10.1021/ja00032a020) / J. Am. Chem. Soc. by J.J. McDonald (1992)
Matthews, D.A., Bolin, J.T., Burridge, J.M., Filman, D.J., Volz, K.W., Kaufman, B.T. Bedell, C.R., Champness, J.N., Stammers, D.K. and Kraut, J., J. Biol. Chem., 260 (1985) 381. (10.1016/S0021-9258(18)89743-5) / J. Biol. Chem. by D.A. Matthews (1985)
Selassie, C.D., Fang, Z-X., Li, R-L., Hansch, C., Debnath, G., Klein, T.E., Langridge, R. and Kaufman, B.T., J. Med. Chem., 32 (1989) 1895. (10.1021/jm00128a035) / J. Med. Chem. by C.D. Selassie (1989)
Selassie, C.D., Li, R-L., Poe, M. and Hansch, C., J. Med. Chem., 34 (1991) 46. (10.1021/jm00105a008) / J. Med. Chem. by C.D. Selassie (1991)
Bystroff, C., Oatley, S.J. and Kraut, J., Biochemistry, 29 (1990) 3263. (10.1021/bi00465a018) / Biochemistry by C. Bystroff (1990)
van Gunsteren, W.F. and Berendsen, H.J.C., Groningen Molecular Similation (GROMOS) Library Manual, Biomos, Nijenborgh 16, 9747 AG Groningen, The Netherlands, 1987.
Ryckaert, J.-P., Ciccotti, G. and Berendsen, H.J.C., J. Comput. Phys., 2 (1977) 327. (10.1016/0021-9991(77)90098-5) / J. Comput. Phys. by J.-P. Ryckaert (1977)
vanGunsteren, W.F. and Berendsen, H.J.C., Angew. Chem. Int. Ed. Engl., 29 (1990) 992. (10.1002/anie.199009921) / Angew. Chem. Int. Ed. Engl. by W.F. Gunsteren van (1990)
Berendsen, H.J.C., Postma, J.P.M., vanGunsteren, W.F., DiNola, A. and Haak, J.R., J. Che Phys., 92 (1984) 3684. (10.1063/1.448118) / J. Che Phys. by H.J.C. Berendsen (1984)
Berendsen, H.J.C., Postma, J.P.M., vanGunsteren, W.F. and Hermans, J., In Pullman, B., (Ed.) Intermolecular Forces. Reidel, Dordrecht, 1981, pp. 331?342. (10.1007/978-94-015-7658-1_21) / Intermolecular Forces by H.J.C. Berendsen (1981)
Gasteiger, J. and Marsili, M., Tetrahedron, 36 (1980) 3219. (10.1016/0040-4020(80)80168-2) / Tetrahedron by J. Gasteiger (1980)

Dates

Type	When
Created	20 years, 9 months ago (Nov. 2, 2004, 12:22 p.m.)
Deposited	4 years, 2 months ago (June 27, 2021, 8:30 a.m.)
Indexed	2 months, 3 weeks ago (June 5, 2025, 7:47 a.m.)
Issued	32 years, 3 months ago (June 1, 1993)
Published	32 years, 3 months ago (June 1, 1993)
Published Print	32 years, 3 months ago (June 1, 1993)

Funders 0

None

BibTeX

@article{Gerber_1993, title={An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes}, volume={7}, ISSN={1573-4951}, url={http://dx.doi.org/10.1007/bf00125505}, DOI={10.1007/bf00125505}, number={3}, journal={Journal of Computer-Aided Molecular Design}, publisher={Springer Science and Business Media LLC}, author={Gerber, Paul R. and Mark, Alan E. and van Gunsteren, Wilfred F.}, year={1993}, month=jun, pages={305–323} }

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