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8 results in Authors: Alice R. Walker

Theoretical and Computational Chemistry

Working Paper

Adaptive restraints to accelerate geometry optimizations of large biomolecular systems

Mark A. Hix, Alice R. Walker

Version 1 posted 21 June 2023

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Theoretical and Computational Chemistry

Working Paper

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations

Mark A. Hix, Alice R. Walker

Version 2 posted 14 July 2023

624

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Physical Chemistry

Working Paper

Proton Transfer from a Photoacid to Water: First Principles Simulations and Fast Fluorescence Spectroscopy

Alice R. Walker, Boning Wu, Jan Meisner, Michael D. Fayer, Todd J. Martinez

Version 1 posted 20 September 2021

519

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Theoretical and Computational Chemistry

Working Paper

Simulation-guided engineering of split GFPs with efficient beta-strand photodissociation

Yasmin Shamsudin, Alice R. Walker, Chey M. Jones, Todd J. Martinez, Steven G. Boxer

Version 1 posted 27 February 2023

354

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Theoretical and Computational Chemistry

Working Paper

Dimer interface destabilization of photodissociative Dronpa driven by asymmetric monomer dynamics

Christina H. McCulley, Alice R. Walker

Version 1 posted 06 June 2023

147

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Biological and Medicinal Chemistry

Working Paper

Rational Design of the beta-Bulge Gate in a Green Fluorescent Protein Accelerates the Kinetics of Sulfate Sensing

Whitney S. Y. Ong, Ke Ji, Vishaka Pathiranage, Caden Maydew, Kiheon Baek, Rhiza Lyne E. Villones, Gabriele Meloni, Alice R. Walker, Sheel Dodani

Version 3 posted 15 February 2023

444

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Physical Chemistry

Working Paper

Computational investigations of the excited state dynamics and quenching mechanisms of polycyclic aromatic hydrocarbon DNA adducts in solution

Solomon Yamoah Effah, W. K. D. N. Kaushalya, Mark A. Hix, Alice R. Walker

Version 1 posted 06 September 2022

215

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Theoretical and Computational Chemistry

Working Paper

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

Elisa Pieri, Alice R. Walker, Mingning Zhu, Todd J. Martínez

Version 1 posted 07 November 2023

701

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8 results in Alice R. Walker in Authors: Alice R. Walker

Adaptive restraints to accelerate geometry optimizations of large biomolecular systems

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations

Proton Transfer from a Photoacid to Water: First Principles Simulations and Fast Fluorescence Spectroscopy

Simulation-guided engineering of split GFPs with efficient beta-strand photodissociation

Dimer interface destabilization of photodissociative Dronpa driven by asymmetric monomer dynamics

Rational Design of the beta-Bulge Gate in a Green Fluorescent Protein Accelerates the Kinetics of Sulfate Sensing

Computational investigations of the excited state dynamics and quenching mechanisms of polycyclic aromatic hydrocarbon DNA adducts in solution

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

8 results in Authors: Alice R. Walker