Lamoureux G, Roux B (2003). “Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm”. J Chem Phys. 119 (6): 3025–3039. Bibcode:2003JChPh.119.3025L. doi:10.1063/1.1589749.
Lamoureux G, Harder E, Vorobyov IV, Roux B, MacKerell AD (2006). “A polarizable model of water for molecular dynamics simulations of biomolecules”. Chem Phys Lett. 418: 245–249. Bibcode:2006CPL...418..245L. doi:10.1016/j.cplett.2005.10.135.
Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M (1983). “CHARMM: A program for macromolecular energy, minimization, and dynamics calculations”. J Comp Chem. 4 (2): 187–217. doi:10.1002/jcc.540040211.
MacKerell AD Jr, Brooks B, Brooks CL 3rd, Nilsson L, Roux B, Won Y, Karplus M (1998). “CHARMM: The Energy Function and Its Parameterization with an Overview of the Program”. In Schleyer Pv, etal. (eds.). The Encyclopedia of Computational Chemistry. Vol.1. Chichester: John Wiley & Sons. pp.271–277. doi:10.1002/0470845015.cfa007.
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 (29 July 2009). “CHARMM: The biomolecular simulation program”. Journal of Computational Chemistry. 30 (10): 1545–1614. doi:10.1002/jcc.21287. PMC2810661. PMID19444816.
MacKerell AD Jr, etal. (1998). “All-atom empirical potential for molecular modeling and dynamics studies of proteins”. J Phys Chem B. 102 (18): 3586–3616. doi:10.1021/jp973084f.
MacKerell AD Jr, Feig M, Brooks CL 3rd (2004). “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”. J Comput Chem. 25 (11): 1400–1415. doi:10.1002/jcc.20065. PMID15185334.
Patel S, Brooks CL 3rd (2004). “CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations”. J Comput Chem. 25 (1): 1–15. doi:10.1002/jcc.10355. PMID14634989.
Patel S, Mackerell AD Jr, Brooks CL 3rd (2004). “CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model”. J Comput Chem. 25 (12): 1504–1514. doi:10.1002/jcc.20077. PMID15224394.
Lamoureux G, Roux B (2003). “Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm”. J Chem Phys. 119 (6): 3025–3039. Bibcode:2003JChPh.119.3025L. doi:10.1063/1.1589749.
Lamoureux G, Harder E, Vorobyov IV, Roux B, MacKerell AD (2006). “A polarizable model of water for molecular dynamics simulations of biomolecules”. Chem Phys Lett. 418: 245–249. Bibcode:2006CPL...418..245L. doi:10.1016/j.cplett.2005.10.135.
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 (29 July 2009). “CHARMM: The biomolecular simulation program”. Journal of Computational Chemistry. 30 (10): 1545–1614. doi:10.1002/jcc.21287. PMC2810661. PMID19444816.
MacKerell AD Jr, Feig M, Brooks CL 3rd (2004). “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”. J Comput Chem. 25 (11): 1400–1415. doi:10.1002/jcc.20065. PMID15185334.
Patel S, Brooks CL 3rd (2004). “CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations”. J Comput Chem. 25 (1): 1–15. doi:10.1002/jcc.10355. PMID14634989.
Patel S, Mackerell AD Jr, Brooks CL 3rd (2004). “CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model”. J Comput Chem. 25 (12): 1504–1514. doi:10.1002/jcc.20077. PMID15224394.
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 (29 July 2009). “CHARMM: The biomolecular simulation program”. Journal of Computational Chemistry. 30 (10): 1545–1614. doi:10.1002/jcc.21287. PMC2810661. PMID19444816.