마르틴 카르플루스

마르틴 카르플루스(영어: Martin Karplus, 1930년 3월 15일~2024년 12월 28일)는 미국의 이론화학자이다. 2013년에 컴퓨터로 화학 반응을 예측하고 이해하는데 이론적 기초를 제공한 공로를 인정받아 마이클 레빗, 아리 워셜과 함께 노벨 화학상을 수상하였다.^{[1][2][3][4][5][6]}

마르틴 카르플루스 Martin Karplus
2013년 촬영
출생	1930년 3월 15일(1930-03-15) 오스트리아 제1공화국 빈[1]
사망	2024년 12월 28일(2024-12-28)(94세)
국적	미국, 오스트리아[1]
출신 학교	캘리포니아 공과대학교[1] 하버드 대학교
수상	어빙 랭뮤어상(1987년) ForMemRS(2000년) 라이너스 폴링상(2004년) 노벨 화학상(2013년)[1]
분야	이론화학
소속	하버드 대학교 스트라스부르 대학교[1] 컬럼비아 대학교 일리노이 대학교 어배너-섐페인
박사 지도교수	라이너스 폴링[1]

수상 경력

• 1987년 : 어빙 랭뮤어상
• 2004년 : 라이너스 폴링상
• 2013년 : 노벨 화학상

저서·논문

• Karplus, Martin (1959). “Contact Electron-Spin Coupling of Nuclear Magnetic Moments”. 《J. Chem. Phys.》 30 (1): 11–15. Bibcode:1959JChPh..30...11K. doi:10.1063/1.1729860.
• Karplus, Martin (1963). “Vicinal Proton Coupling in Nuclear Magnetic Resonance”. 《J. Am. Chem. Soc.》 85 (18): 2870–2871. doi:10.1021/ja00901a059.
• Koeppl, G. W. and M. Karplus. "Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections," Harvard University, United States Department of Energy (through predecessor agency the United States Atomic Energy Commission|Atomic Energy Commission), (October 1970).
• Tang, K. T. and M. Karplus. "Quantum Theory of (H,H{Sub 2}) Scattering: Approximate Treatments of Reactive Scattering," Columbia University, Harvard University, United States Department of Energy (through predecessor agency the Atomic Energy Commission), (October 1970).
• Shizgal B. and M. Karplus. "Nonequilibrium Contribution to the Rate of Reaction. III. Isothermal Multicomponent Systems," Harvard University, United States Department of Energy (through predecessor agency the Atomic Energy Commission), (October 1970).
• Karplus, M. "Theoretical Studies in Chemical Kinetics - Annual Report, 1970.," Harvard University, United States Department of Energy (through predecessor agency the Atomic Energy Commission), (October 1970).
• Warshel, A.; Karplus, M. (1972). “Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization”. 《Journal of the American Chemical Society》 94 (16): 5612–5625. doi:10.1021/ja00771a014.
• Brooks, Bernard R.; Bruccoleri, Robert E.; Olafson, Barry D.; States, David J.; Swaminathan, S.; Karplus, Martin (1983). “CHARMM: A program for macromolecular energy, minimization, and dynamics calculations”. 《Journal of Computational Chemistry》 4 (2): 187–217. doi:10.1002/jcc.540040211.
• Pettitt, BM; Karplus, M (1985). “The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach”. 《Chem Phys Lett》 121 (3): 194–201. doi:10.1016/0009-2614(85)85509-3.
• Brünger, AT; Kuriyan, J; Karplus, M (1987). “Crystallographic R factor refinement by molecular dynamics.”. 《Science》 235 (4787): 458–60. doi:10.1126/science.235.4787.458. PMID 17810339.
• Pettitt, BM; Karplus, M (1987). “The structure of water surrounding a peptide: a theoretical approach.”. 《Chem Phys Lett》 136 (5): 383–6. doi:10.1016/0009-2614(87)80271-3.
• Field, Martin J.; Bash, Paul A.; Karplus, Martin (1990). “A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations”. 《Journal of Computational Chemistry》 11 (6): 700–733. doi:10.1002/jcc.540110605.
• Bashford, Donald; Karplus, Martin (1990). “pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model”. 《Biochemistry》 29 (44): 10219–10225. doi:10.1021/bi00496a010.
• Dunbrack RL, Jr; Karplus, M (1993). “Backbone-dependent rotamer library for proteins. Application to side-chain prediction.”. 《Journal of Molecular Biology》 230 (2): 543–74. doi:10.1006/jmbi.1993.1170. PMID 8464064.
• Sali, A; Shakhnovich, E; Karplus, M (1994). “How does a protein fold?”. 《Nature》 369 (6477): 248–51. doi:10.1038/369248a0. PMID 7710478.
• MacKerell,, A. D.; Bashford, D.; Bellott,; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. (1998). “All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins”. 《The Journal of Physical Chemistry B》 102 (18): 3586–3616. doi:10.1021/jp973084f.
• Ma, J; Sigler, PB; Xu, Z; Karplus, M (2000). “A dynamic model for the allosteric mechanism of GroEL.”. 《Journal of Molecular Biology》 302 (2): 303–13. doi:10.1006/jmbi.2000.4014. PMID 10970735.
• Dinner, AR; Sali, A; Smith, LJ; Dobson, CM; Karplus, M (2000). “Understanding protein folding via free-energy surfaces from theory and experiment.”. 《Trends in Biochemical Sciences》 25 (7): 331–9. doi:10.1016/s0968-0004(00)01610-8. PMID 10871884.
• Karplus, M (2000). “Aspects of Protein Reaction Dynamics: Deviations from Simple Behavior”. 《J. Phys. Chem. B.》 104: 11–27. doi:10.1021/jp993555t.
• Cui, Q; Karplus, M (2001). “Triosephosphate isomerase: a theoretical comparison of alternative pathways.”. 《Journal of the American Chemical Society》 123 (10): 2284–90. doi:10.1021/ja002886c. PMID 11456876.
• Dinner, AR; Blackburn, GM; Karplus, M (2001). “Uracil-DNA glycosylase acts by substrate autocatalysis.”. 《Nature》 413 (6857): 752–5. doi:10.1038/35099587. PMID 11607036.
• Fowler, S. B.; Best, R. B.; Toca Herrera, J. L.; Rutherford, T. J.; Steward, A; Paci, E; Karplus, M; Clarke, J (2002). “Mechanical unfolding of a titin Ig domain: Structure of unfolding intermediate revealed by combining AFM, molecular dynamics simulations, NMR and protein engineering”. 《Journal of Molecular Biology》 322 (4): 841–9. doi:10.1016/s0022-2836(02)00805-7. PMID 12270718.
• Paci, E; Clarke, J; Steward, A; Vendruscolo, M; Karplus, M (2003). “Self-consistent determination of the transition state for protein folding: Application to a fibronectin type III domain”. 《Proceedings of the National Academy of Sciences》 100 (2): 394–9. doi:10.1073/pnas.232704999. PMC 141005. PMID 12515856.
• Best, R. B.; Clarke, J; Karplus, M (2004). “The origin of protein sidechain order parameter distributions”. 《Journal of the American Chemical Society》 126 (25): 7734–5. doi:10.1021/ja049078w. PMID 15212494.
• Karplus, M; Kuriyan, J (2005). “Molecular dynamics and protein function.”. 《Proceedings of the National Academy of Sciences of the United States of America》 102 (19): 6679–85. doi:10.1073/pnas.0408930102. PMC 1100762. PMID 15870208.
• Best, R. B.; Clarke, J; Karplus, M (2005). “What contributions to protein side-chain dynamics are probed by NMR experiments? A molecular dynamics simulation analysis”. 《Journal of Molecular Biology》 349 (1): 185–203. doi:10.1016/j.jmb.2005.03.001. PMID 15876377.
• Gao, YQ; Yang, W; Karplus, M (2005). “A structure-based model for the synthesis and hydrolysis of ATP by F1-ATPase.”. 《Cell》 123 (2): 195–205. doi:10.1016/j.cell.2005.10.001. PMID 16239139.
• Brooks, BR; Brooks, CL 3rd; Mackerell, AD Jr; Nilsson, L; Petrella, RJ; Roux, B; Won, Y; Archontis, G; Bartels, C; Boresch, S; Caflisch, A; Caves, L; Cui, Q; Dinner, AR; Feig, M; Fischer, S; Gao, J; Hodoscek, M; Im, W; Kuczera, K; Lazaridis, T; Ma, J; Ovchinnikov, V; Paci, E; Pastor, RW; Post, CB; Pu, JZ; Schaefer, M; Tidor, B; Venable, RM; Woodcock, HL; Wu, X; Yang, W; York, DM; Karplus, M (2009). “CHARMM: the biomolecular simulation program.”. 《Journal of computational chemistry》 30 (10): 1545–614. doi:10.1002/jcc.21287. PMC 2810661. PMID 19444816.