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Theoretical and Computational Chemistry

Working Paper

Computational design of synthetic fluorescent nucleotides: tuning electron transfer and fluorescence competition with functionalization location of perylene tag

Solomon Yamoah Effah, Mark A. Hix, Alice Walker

Version 1 posted 02 December 2024

60

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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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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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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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Theoretical and Computational Chemistry

Working Paper

Exploring the effects of mutagenesis on FusionRed using excited state QM/MM dynamics and classical force field simulations

Ashlyn Murphy, Mark Hix, Alice Walker

Version 1 posted 30 December 2022

548

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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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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

Adaptive restraints to accelerate geometry optimizations of large biomolecular systems

Mark A. Hix, Alice R. Walker

Version 1 posted 21 June 2023

95

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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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2

Citations

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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12 results in Alice Walker in Authors: Alice Walker

Computational design of synthetic fluorescent nucleotides: tuning electron transfer and fluorescence competition with functionalization location of perylene tag

Dimer interface destabilization of photodissociative Dronpa driven by asymmetric monomer dynamics

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

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

Exploring the effects of mutagenesis on FusionRed using excited state QM/MM dynamics and classical force field simulations

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

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

Adaptive restraints to accelerate geometry optimizations of large biomolecular systems

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

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

12 results in Authors: Alice Walker