Sandeep Patel

发表

Protein‐spanning water networks and implications for prediction of protein–protein interactions mediated through hydrophobic effects

Di Cui, S. Ou, Sandeep Patel, 2014, Proteins.

Reconciling Structural and Thermodynamic Predictions Using All-Atom and Coarse-Grain Force Fields: The Case of Charged Oligo-Arginine Translocation into DMPC Bilayers

Sandeep Patel, Yuan Hu, S. Sinha, 2014, The journal of physical chemistry. B.

Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems

Charles L. Brooks, Sandeep Patel, C. Brooks, 2006 .

Polymerization of aniline and alkyl ring-substituted anilines in the presence of aromatic additives

Yen Wei, Sandeep Patel, Guang-way Jang, 1990 .

Molecular Dynamics of Lipid Bilayers: Standards, Successes, and Works in Progress

Sandeep Patel, E. Lyman, 2014 .

Liquid-vapor and liquid-liquid interfaces of small molecule esters and ester oligomers : a molecular dynamics simulations study

Sandeep Patel, 1999 .

Synthetic minimalistic tryptophan zippers as a chiroptical switch.

Sandeep Patel, S. Dhawan, V. Haridas, 2017, Organic & biomolecular chemistry.

Free energetics and the role of water in the permeation of methyl guanidinium across the bilayer-water interface: insights from molecular dynamics simulations using charge equilibration potentials.

Brad A. Bauer, Timothy R. Lucas, S. Ou, 2013, The journal of physical chemistry. B.

Origin and control of superlinear polarizability scaling in chemical potential equalization methods.

Sandeep Patel, Joseph E. Davis, Sandeep Patel, 2008, The Journal of chemical physics.

Temperature dependence and energetics of single ions at the aqueous liquid-vapor interface.

S. Ou, Sandeep Patel, 2013, The journal of physical chemistry. B.

Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations

Brad A. Bauer, Sandeep Patel, 2012, Theoretical Chemistry Accounts.

Condensed-phase properties of n-alkyl-amines from molecular dynamics simulations using charge equilibration force fields

Brad A. Bauer, Sandeep Patel, 2008 .

Liquid-vapor interfacial properties of aqueous solutions of guanidinium and methyl guanidinium chloride: influence of molecular orientation on interface fluctuations.

Di Cui, S. Ou, Sandeep Patel, 2013, The journal of physical chemistry. B.

Insights into Thiol-Aromatic Interactions: A Stereoelectronic Basis for S-H/π Interactions.

Sandeep Patel, S. Bai, S. Sinha, 2017, Journal of the American Chemical Society.

Porphyrin nanoparticles as supramolecular systems

Sandeep Patel, C. M. Drain, J. Garno, 2006 .

Nitrosoarene-catalyzed regioselective aromatic C-H sulfinylation with thiols under aerobic conditions.

Sandeep Patel, I. Chatterjee, Sumanta Pradhan, 2020, Chemical Communications.

Association of alkanes with the aqueous liquid-vapor interface: a reference system for interpreting hydrophobicity generally through interfacial fluctuations.

Di Cui, S. Ou, Sandeep Patel, 2014, Physical chemistry chemical physics : PCCP.

Chain-walking reactions of transition metals for remote C-H bond functionalization of olefinic substrates.

Sandeep Patel, Soumen Ghosh, I. Chatterjee, 2021, Chemical communications.

Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all‐atom molecular dynamics simulations

Di Cui, Michela Taufer, Sandeep Patel, 2015, J. Comput. Chem..

Ion-Specific Induced Fluctuations and Free Energetics of Aqueous Protein Hydrophobic Interfaces: Toward Connecting to Specific-Ion Behaviors at Aqueous Liquid–Vapor Interfaces

Di Cui, S. Ou, Sandeep Patel, 2014, The journal of physical chemistry. B.

Dynamics and energetics of hydrophobically confined water.

Brad A. Bauer, S. Ou, Sandeep Patel, 2012, Physical review. E, Statistical, nonlinear, and soft matter physics.

Role of electrostatics in modulating hydrophobic interactions and barriers to hydrophobic assembly.

Brad A. Bauer, Sandeep Patel, 2010, The journal of physical chemistry. B.

Structural and Thermodynamic Insight into Spontaneous Membrane-Translocating Peptides Across Model PC/PG Lipid Bilayers

Sandeep Patel, Yuan Hu, 2015, The Journal of Membrane Biology.

Porphyrinic Materials: Self-Assembly on Surfaces

Sandeep Patel, C. M. Drain, J. Batteas, 2014 .

Solvation properties of N‐acetyl‐β‐glucosamine: Molecular dynamics study incorporating electrostatic polarization

Yang Zhong, Brad A. Bauer, Sandeep Patel, 2011, J. Comput. Chem..

Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.

Sandeep Patel, G. L. Warren, 2007, The Journal of chemical physics.

Thermodynamics of cell-penetrating HIV1 TAT peptide insertion into PC/PS/CHOL model bilayers through transmembrane pores: the roles of cholesterol and anionic lipids.

Sandeep Patel, Yuan Hu, 2016, Soft matter.

A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clusters

Sandeep Patel, Mohit Mehta, Sudipta Kumar Sinha, 2017, J. Comput. Chem..

Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields

Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, 2012, J. Comput. Chem..

Molecular dynamics simulations of aqueous ions at the liquid–vapor interface accelerated using graphics processors

Michela Taufer, Brad A. Bauer, Sandeep Patel, 2011, J. Comput. Chem..

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

Brad A. Bauer, Sandeep Patel, 2009, The Journal of chemical physics.

Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

Brad A. Bauer, Sandeep Patel, Sandeep Patel, 2009, Journal of chemical theory and computation.

Molecular dynamics simulations of a DMPC bilayer using nonadditive interaction models.

Sandeep Patel, Joseph E. Davis, O. Rahaman, 2009, Biophysical journal.

Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.

Charles L Brooks, C. Brooks, Sandeep Patel, 2006, The Journal of chemical physics.

Thermodynamic and structural properties of methanol–water solutions using nonadditive interaction models

Yang Zhong, Sandeep Patel, G. Lee Warren, 2008, J. Comput. Chem..

An Inherent Structural Difference Between Serine and Threonine Phosphorylation: Phosphothreonine Prefers an Ordered, Compact, Cyclic Conformation

A. Pandey, Sandeep Patel, S. Sinha, 2020, bioRxiv.

Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.

Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, 2012, Biochimica et biophysica acta.

Free energetics of carbon nanotube association in pure and aqueous ionic solutions.

Brad A. Bauer, S. Ou, Sandeep Patel, 2012, The journal of physical chemistry. B.

Role of spatial ionic distribution on the energetics of hydrophobic assembly and properties of the water/hydrophobe interface.

Brad A. Bauer, S. Ou, Sandeep Patel, 2012, Physical chemistry chemical physics : PCCP.

Spherical monovalent ions at aqueous liquid-vapor interfaces: interfacial stability and induced interface fluctuations.

S. Ou, Sandeep Patel, Yuan Hu, 2013, The journal of physical chemistry. B.

Molecular dynamics simulations of nonpolarizable inorganic salt solution interfaces: NaCl, NaBr, and NaI in transferable intermolecular potential 4-point with charge dependent polarizability (TIP4P-QDP) water.

Brad A. Bauer, Sandeep Patel, 2010, The Journal of chemical physics.

Chemical and electrochemical copolymerization of aniline with alkyl ring-substituted anilines

Yen Wei, Sandeep Patel, R. Hariharan, 1990 .

Molecular modeling of ions at interfaces: exploring similarities to hydrophobic solvation through the lens of induced aqueous interfacial fluctuations.

Di Cui, S. Ou, Sandeep Patel, 2016, Physical chemistry chemical physics : PCCP.

Electrostatic contribution from solvent in modulating single-walled carbon nanotube association.

S. Ou, Sandeep Patel, 2014, The Journal of chemical physics.

CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model

Alexander D. MacKerell, Charles L. Brooks, Sandeep Patel, 2004, J. Comput. Chem..

Improving numerical reproducibility and stability in large-scale numerical simulations on GPUs

Philip Saponaro, Michela Taufer, Sandeep Patel, 2010, 2010 IEEE International Symposium on Parallel & Distributed Processing (IPDPS).

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations

Charles L. Brooks, Sandeep Patel, C. Brooks, 2004, J. Comput. Chem..

Comparison of the Solvation Structure of Polarizable and Nonpolarizable Ions in Bulk Water and Near the Aqueous Liquid-Vapor Interface

Sandeep Patel, G. L. Warren, G. Lee Warren, 2008 .

Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.

Sandeep Patel, Charles L Brooks, C. Brooks, 2005, The Journal of chemical physics.

A nonadditive methanol force field: bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model.

Sandeep Patel, Charles L Brooks, C. Brooks, 2005, The Journal of chemical physics.

Binding structures of tri‐N‐acetyl‐β‐glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field

Yang Zhong, Sandeep Patel, Sandeep Patel, 2013, J. Comput. Chem..

Free energetics of arginine permeation into model DMPC lipid bilayers: coupling of effective counterion concentration and lateral bilayer dimensions.

S. Ou, Sandeep Patel, Yuan Hu, 2013, The journal of physical chemistry. B.

Electrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models.

Sandeep Patel, Sandeep Patel, G Lee Warren, 2008, The journal of physical chemistry. B.

Variation of ion polarizability from vacuum to hydration: insights from Hirshfeld partitioning.

Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, 2010, The journal of physical chemistry. A.

Water Permeation Through DMPC Lipid Bilayers using Polarizable Charge Equilibration Force Fields.

Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, 2011, Chemical physics letters.

Exploring ion permeation energetics in gramicidin A using polarizable charge equilibration force fields.

Brad A. Bauer, Sandeep Patel, Joseph E. Davis, 2009, Journal of the American Chemical Society.

Free energetics of rigid body association of ubiquitin binding domains: A biochemical model for binding mediated by hydrophobic interaction

Di Cui, S. Ou, Sandeep Patel, 2014, Proteins.

Translocation Thermodynamics of Linear and Cyclic Nonaarginine into Model DPPC Bilayer via Coarse-Grained Molecular Dynamics Simulation: Implications of Pore Formation and Nonadditivity

Sandeep Patel, Yuan Hu, S. Sinha, 2014, The journal of physical chemistry. B.

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

Michela Taufer, Narayan Ganesan, Brad A. Bauer, 2011, J. Comput. Chem..

Phase-transfer energetics of small-molecule alcohols across the water-hexane interface: molecular dynamics simulations using charge equilibration models.

Brad A. Bauer, Joseph E. Davis, Sandeep Patel, 2011, Journal of molecular graphics & modelling.

GPU-Enabled Macromolecular Simulation: Challenges and Opportunities

Michela Taufer, Narayan Ganesan, Sandeep Patel, 2013, Computing in Science & Engineering.

Investigating Hydrophilic Pores in Model Lipid Bilayers Using Molecular Simulations: Correlating Bilayer Properties with Pore-Formation Thermodynamics.

Sandeep Patel, Yuan Hu, S. Sinha, 2015, Langmuir : the ACS journal of surfaces and colloids.

Performance Dissection of a Molecular Dynamics Code across CUDA and GPU Generations

Trilce Estrada, Michela Taufer, Sandeep Patel, 2013, 2013 IEEE International Symposium on Parallel & Distributed Processing, Workshops and Phd Forum.

FENZI: GPU-Enabled Molecular Dynamics Simulations of Large Membrane Regions Based on the CHARMM Force Field and PME

Michela Taufer, Narayan Ganesan, Brad A. Bauer, 2011, 2011 IEEE International Symposium on Parallel and Distributed Processing Workshops and Phd Forum.

Towards Large-Scale Molecular Dynamics Simulations on Graphics Processors

Michela Taufer, Sandeep Patel, Adnan Ozsoy, 2009, BICoB.

An Inherent Difference between Serine and Threonine Phosphorylation: Phosphothreonine Strongly Prefers a Highly Ordered, Compact, Cyclic Conformation.

A. Pandey, Sandeep Patel, S. Sinha, 2023, ACS chemical biology.

Revised charge equilibration potential for liquid alkanes.

Sandeep Patel, Joseph E. Davis, Sandeep Patel, 2008, The journal of physical chemistry. B.

Electrostatic polarization effects and hydrophobic hydration in ethanol-water solutions from molecular dynamics simulations.

Sandeep Patel, Yang Zhong, 2009, The journal of physical chemistry. B.

Synthetic minimalistic tryptophan zippers as a chiroptical switch.

Sandeep Patel, S. Dhawan, V. Haridas, 2017, Organic and biomolecular chemistry.

Insights into Thiol-Aromatic Interactions: A Stereoelectronic Basis for S-H/π Interactions.

Sandeep Patel, S. Bai, S. Sinha, 2017, Journal of the American Chemical Society.

Investigating Hydrophilic Pores in Model Lipid Bilayers Using Molecular Simulations: Correlating Bilayer Properties with Pore-Formation Thermodynamics.

Sandeep Patel, Yuan Hu, S. Sinha, 2015, Langmuir : the ACS journal of surfaces and colloids.

Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration models.

Sandeep Patel, Yang Zhong, 2010, The journal of physical chemistry. B.

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

Brad A. Bauer, Sandeep Patel, 2009, The Journal of chemical physics.

Protein Denaturants at Aqueous–Hydrophobic Interfaces: Self-Consistent Correlation between Induced Interfacial Fluctuations and Denaturant Stability at the Interface

Di Cui, S. Ou, Sandeep Patel, 2014, The journal of physical chemistry. B.

Exploring ion permeation energetics in gramicidin A using polarizable charge equilibration force fields.

Brad A. Bauer, Joseph E. Davis, Sandeep Patel, 2009, Journal of the American Chemical Society.