Emilio Gallicchio

2013- Brooklyn College of CUNY 
Models of Molecular Recognition
"Emilio Gallicchio"
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Bruce J. Berne grad student 1996 Columbia
 (Quantum dynamics in condensed phases by maximum entropy analytic continuation of euclidean time path integrals)
Ronald M. Levy post-doc 1997-2000 Rutgers, New Brunswick
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Gallicchio E. (2022) Free Energy-Based Computational Methods for the Study of Protein-Peptide Binding Equilibria. Methods in Molecular Biology (Clifton, N.J.). 2405: 303-334
Wickstrom L, Gallicchio E, Chen L, et al. (2022) Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model. Physical Chemistry Chemical Physics : Pccp
Azimi S, Wu JZ, Khuttan S, et al. (2022) Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge. Journal of Computer-Aided Molecular Design. 36: 63-76
Azimi S, Khuttan S, Wu JZ, et al. (2022) Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method. Journal of Chemical Information and Modeling
Wu JZ, Azimi S, Khuttan S, et al. (2021) Alchemical Transfer Approach to Absolute Binding Free Energy Estimation. Journal of Chemical Theory and Computation. 17: 3309-3319
Cordone P, Namballa HK, Muniz B, et al. (2021) New tetrahydroisoquinoline-based DR ligands with an o-xylenyl linker motif. Bioorganic & Medicinal Chemistry Letters. 128047
Khuttan S, Azimi S, Wu JZ, et al. (2021) Alchemical transformations for concerted hydration free energy estimation with explicit solvation. The Journal of Chemical Physics. 154: 054103
Tse C, Wickstrom L, Kvaratskhelia M, et al. (2020) Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein Association. Biophysical Journal
Cruz J, Wickstrom L, Yang D, et al. (2020) Combining Alchemical Transformation with Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites. Journal of Chemical Theory and Computation
Pal RK, Gallicchio E. (2019) Perturbation potentials to overcome order/disorder transitions in alchemical binding free energy calculations. The Journal of Chemical Physics. 151: 124116
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