Prediction of SAMPL3 Host-Guest Binding Affinities: Evaluating the Accuracy of Generalized Force-Fields

por Muddana, Hari S., Gilson, Michael K.
Publicado 2012

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model

por Muddana, Hari S., Gilson, Michael K.
Publicado 2012

Endothelial Cell Membrane Sensitivity to Shear Stress is Lipid Domain Dependent

por Tabouillot, Tristan, Muddana, Hari S., Butler, Peter J.
Publicado 2011

Entropy–enthalpy transduction caused by conformational shifts can obscure the forces driving protein–ligand binding

por Fenley, Andrew T., Muddana, Hari S., Gilson, Michael K.
Publicado 2012

Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches

por Li, Amanda, Muddana, Hari S., Gilson, Michael K.
Publicado 2014

Calculation and Visualization of Atomistic Mechanical Stresses in Nanomaterials and Biomolecules

por Fenley, Andrew T., Muddana, Hari S., Gilson, Michael K.
Publicado en PLoS One (2014)

Tuning Membrane Phase Separation Using Nonlipid Amphiphiles

por Muddana, Hari S., Chiang, Homer H., Butler, Peter J.
Publicado 2012

Correction

por Muddana, Hari S., Chiang, Homer H., Butler, Peter J.
Publicado 2012

Photophysics of Cy3-Encapsulated Calcium Phosphate Nanoparticles

por Muddana, Hari S., Morgan, Thomas T., Adair, James H., Butler, Peter J.
Publicado 2009

Atomistic simulation of lipid and DiI dynamics in membrane bilayers under tension

por Muddana, Hari S., Gullapalli, Ramachandra R., Manias, Evangelos, Butler, Peter J.
Publicado 2010

The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling

por Muddana, Hari S., Sapra, Neil V., Fenley, Andrew T., Gilson, Michael K.
Publicado 2013

The SAMPL4 hydration challenge: Evaluation of partial charge sets with explicit-water molecular dynamics simulations

por Muddana, Hari S., Sapra, Neil V., Fenley, Andrew T., Gilson, Michael K.
Publicado 2014

The SAMPL4 host–guest blind prediction challenge: an overview

por Muddana, Hari S., Fenley, Andrew T., Mobley, David L., Gilson, Michael K.
Publicado 2014

Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril–Guest Binding Enthalpies

por Fenley, Andrew T., Henriksen, Niel M., Muddana, Hari S., Gilson, Michael K.
Publicado 2014

Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data

por Yin, Jian, Henriksen, Niel M., Muddana, Hari S., Gilson, Michael K.
Publicado en J Chem Theory Comput (2018)

Erratum: “The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling” [J. Chem. Phys. 138, 224504 (2013)]

por Muddana, Hari S., Sapra, Neil V., Fenley, Andrew T., Gilson, Michael K.
Publicado en J Chem Phys (2016)

Substrate Catalysis Enhances Single Enzyme Diffusion

por Muddana, Hari S., Sengupta, Samudra, Mallouk, Thomas E., Sen, Ayusman, Butler, Peter J.
Publicado 2010

Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method

por Muddana, Hari S., Yin, Jian, Sapra, Neil V., Fenley, Andrew T., Gilson, Michael K.
Publicado 2014

p38 MAP kinase is necessary for melanoma-mediated regulation of VE-cadherin disassembly

por Khanna, Payal, Yunkunis, Tara, Muddana, Hari S., Peng, Hsin Hsin, August, Avery, Dong, Cheng
Publicado 2010

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters

por Kantonen, Sophie M., Muddana, Hari, Schauperl, Michael, Henriksen, Niel M., Wang, Lee-Ping, Gilson, Michael K.
Publicado en J Chem Theory Comput (2020)