Patrick Schopf
University of Southern California
6 Papers
Patrick Schopf is an academic researcher from University of Southern California. The author has contributed to research in topics: Computer science & Quantum computer. The author has an hindex of 4, co-authored 4 publications. Previous affiliations of Patrick Schopf include Astex.
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Papers
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications
Nick S. Blunt,Joan Camps,Ophelia Crawford,R'obert Izs'ak,S. Leontica,Arjun Mirani,A Moylett,Sam A. Scivier,Christoph Sunderhauf,Patrick Schopf,Jacob M. Taylor,Nicole Holzmann +11 more
TL;DR: In this paper , the authors compare the scaling properties of state-of-the-art quantum algorithms and provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein-drug complex involving the drug Ibrutinib.
Computer aided enzyme design and catalytic concepts
Maria P. Frushicheva,Matthew J. L. Mills,Patrick Schopf,Manoj Kumar Singh,Ram Prasad,Arieh Warshel +5 more
TL;DR: It is made that the main current advances in enzyme design are basically advances in directed evolution and that computer aided enzyme design must involve approaches that can reproduce catalysis in well-defined test cases and an approach is provided by the empirical valence bond method.
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The entropic contributions in vitamin B12 enzymes still reflect the electrostatic paradigm
TL;DR: The ability to evaluate entropic contributions by the restraint release (RR) approach is used to reexamine the nature of the catalytic effect and provides major support to the electrostatic preorganization idea and highlights the basic requirements from ab initio quantum mechanics/molecular mechanics calculations of activation free energies of enzymatic reactions.
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Validating computer simulations of enantioselective catalysis; reproducing the large steric and entropic contributions in Candida Antarctica lipase B
Patrick Schopf,Arieh Warshel +1 more
TL;DR: The prospect for computer‐aided refinement of stereoselective enzymes is further validated by simulating the ester hydrolysis by the wild‐type and mutants of CalB, focusing on the challenge of dealing with strong steric effects and entropic contributions.
Quantum computing in pharma: A multilayer embedding approach for near future applications
Robert Izsak,Christoph Riplinger,Nick S. Blunt,Bernardo de Souza,Nicole Holzmann,Ophelia Crawford,Joan Camps,Frank Neese,Patrick Schopf +8 more
TL;DR: In this article , a scheme for selecting an active space automatically is described and simulated results obtained using both the quantum phase estimation (QPE) and variational quantum eigensolver (VQE) algorithms are presented and combined with a subtractive method to enable accurate description of the environment.