Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding von Cisneros, G. A., Tholander, S. Na-Im, Parisel, O., Darden, T. A., Elking, D., Perera, L., Piquemal, J.-P.

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Effect of strontium and cooling rate upon eutectic temperatures of A319 aluminum alloy von Martínez D., E.J., Cisneros G., M.A., Valtierra, S., Lacaze, J.

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LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields von Kratz, Eric G., Walker, Alice R., Lagardère, Louis, Lipparini, Filippo, Piquemal, Jean-Philip, Andrés Cisneros, G.

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Computational investigations of selected enzymes from two iron and α-ketoglutarate-dependent families von Berger, Madison B, Walker, Alice R, Vázquez-Montelongo, Erik Antonio, Cisneros, G. Andrés

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Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations von Naseem-Khan, Sehr, Lagardère, Louis, Narth, Christophe, Cisneros, G. Andrés, Ren, Pengyu, Gresh, Nohad, Piquemal, Jean-Philip

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S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations von Chaudret, Robin, Gresh, Nohad, Narth, Christophe, Lagardère, Louis, Darden, Thomas A, Cisneros, G. Andrés, Piquemal, Jean-Philip

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Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields von Chaudret, R, Ulmer, S, van Severen, M-C, Gresh, N, Parisel, O, Cisneros, G A, Darden, T A, Piquemal, J-P

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Towards a force field based on density fitting von Piquemal, Jean-Philip, Cisneros, G. Andrés, Reinhardt, Peter, Gresh, Nohad, Darden, Thomas A.

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GEM: A Molecular Electronic Density--Based Force Field for Classical Molecular Dynamics Simulations von Duke, R., Starovoytov, O., Piquemal, J.-P., Cisneros, G. A.

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Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant von Gahlon, HL, Walker, AR, Cisneros, GA, Lamers, MH, Rueda, DS

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Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations von Liyanage, PS, Walker, AR, Brenlla, A, Cisneros, GA, Romano, LJ, Rueda, D

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Density functional study of molecular recognition and reactivity of thiourea derivatives used in sensors for heavy metal polluting cations von Perez-Marín, L., Castro, M., Otazo-Sánchez, E., Cisneros, G. A.

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The Protein Backbone Makes Important Contributions to 4-Oxalocrotonate Tautomerase Enzyme Catalysis:  Understanding from Theory and Experiment von Cisneros, G. Andrés, Wang, Min, Silinski, Peter, Fitzgerald, Michael C., Yang, Weitao

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Catalytic mechanism of human DNA polymerase lambda with Mg super(2) super(+) and Mn super(2) super(+) from ab initio quantum mechanical/molecular mechanical studies von Cisneros, G A, Perera, L, Garcia-Diaz, M, Bebenek, K, Kunkel, T A, Pedersen, L G

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Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions von Liu, Haiyan, Lu, Zhenyu, Cisneros, G Andres, Yang, Weitao

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Theoretical and Experimental Determination on Two Substrates Turned over by 4-Oxalocrotonate Tautomerase von Cisneros, G. Andrés, Wang, Min, Silinski, Peter, Fitzgerald, Michael C, Yang, Weitao

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How Doctors in Bolivia and the Philippines View Sterilization von MacCorquodale, Donald W., Cisneros, Antonio G., Measham, Anthony R.

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Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization von Goj, Laurel A., Cisneros, G.Andrés, Yang, Weitao, Widenhoefer, Ross A.

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Population-based analysis of POT1 variants in a cutaneous melanoma case–control cohort von Simonin-Wilmer, I, Ossio, R, Leddin, EM, Harland, M, Pooley, KA, Martil de la Garza, MG, Obolenski, S, Hewinson, J, Wong, CC, Iyer, V, Taylor, JC, Newton-Bishop, JA, Bishop, DT, Cisneros, GA, Iles, MM, Adams, DJ, Robles-Espinoza, CD

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Classical Electrostatics for Biomolecular Simulations von Cisneros, G. Andrés, Karttunen, Mikko, Ren, Pengyu, Sagui, Celeste

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