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Thomas Fox

Boehringer Ingelheim

33H指数
125论文数
1.8W被引数
收录论文 32
发表时间
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pyPept: a python library to generate atomistic 2D and 3D representations of peptidespyPept: 一个python库，用于生成肽的原子2D和3D表示
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-09-12
err4
errOAAI
errOchoa, Rodrigo; Brown, J. B.; Fox, Thomas
err分享
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Discovery of a Novel Potent and Selective HSD17B13 Inhibitor, BI-3231, a Well-Characterized Chemical Probe Available for Open Science
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2023-02-02
err12
errOAAI
errThamm, Sven; Willwacher, Marina K.; Aspnes, Gary E.; Bretschneider, Tom; Brown, Nicholas F.; Buschbom-Helmke, Silke; Veser, Thomas; Gargano, Emanuele M.; Grabowski, Daniel; Hoenke, Christoph; Matera, Damian; Mueck, Katja; Peters, Stefan; Reindl, Sophia; Riether, Doris; Schmid, Matthias; Tautermann, Christofer S.; Teitelbaum, Aaron M.; Truenkle, Cornelius; Winter, Martin; Fox, Thomas; Wortmann, Lars
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Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers via second-order symmetry-adapted perturbation theory
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err7
errOAAI
errLoipersberger, Matthias; Malone, Fionn D.; Welden, Alicia R.; Parrish, Robert M.; Fox, Thomas; Degroote, Matthias; Kyoseva, Elica; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
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Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-26
err13
errOAAI
errD'Amore, Lorenzo; Hahn, David F.; Dotson, David L.; Horton, Joshua T.; Anwar, Jamshed; Craig, Ian; Fox, Thomas; Gobbi, Alberto; Lakkaraju, Sirish Kaushik; Lucas, Xavier; Meier, Katharina; Mobley, David L.; Narayanan, Arjun; Schindler, Christina E. M.; Swope, William C.; in't Veld, Pieter J.; Wagner, Jeffrey; Xue, Bai; Tresadern, Gary
err分享
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Protocol for iterative optimization of modified peptides bound to protein targets
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2022-10-19
err1
errOAAI
errOchoa, Rodrigo; Cossio, Pilar; Fox, Thomas
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BILN: A Human-Readable Line Notation for Complex Peptides
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-08-19
err6
PREAI
errFox, Thomas; Bieler, Michael; Haebel, Peter; Ochoa, Rodrigo; Peters, Stefan; Weber, Alexander
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Towards the simulation of large scale protein-ligand interactions on NISQ-era quantum computers
errCHEMICAL SCIENCE
IF7.4
err2022-01-01
err18
errOAAI
errMalone, Fionn D.; Parrish, Robert M.; Welden, Alicia R.; Fox, Thomas; Degroote, Matthias; Kyoseva, Elica; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael
err分享
err收藏
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2020-02-27
err45
errOAAI
errIsik, Mehtap; Bergazin, Teresa Danielle; Fox, Thomas; Rizzi, Andrea; Chodera, John D.; Mobley, David L.
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Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization肽大环-构象取样和热力学表征
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2018-04-13
err58
errOAAI
errKamenik, Anna S.; Lessel, Uta; Fuchs, Julian E.; Fox, Thomas; Liedl, Klaus R.
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Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-03-08
err19
errOAAI
errPhipps, M. J. S.; Fox, T.; Tautermann, C. S.; Skylaris, C. -K.
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Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2016-06-16
err21
errOAAI
errPhipps, M. J. S.; Fox, T.; Tautermann, C. S.; Skylaris, C. -K.
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2014-10-21
err43
errOAAI
errFox, Stephen J.; Dziedzic, Jacek; Fox, Thomas; Tautermann, Christofer S.; Skylaris, Chris-Kriton
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Heteroaromatic π-Stacking Energy Landscapes
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2014-05-09
err163
errOAAI
errHuber, Roland G.; Margreiter, Michael A.; Fuchs, Julian E.; von Grafenstein, Susanne; Tautermann, Christofer S.; Liedl, Klaus R.; Fox, Thomas
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Accuracy Assessment and Automation of Free Energy Calculations for Drug Design
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2013-12-19
err108
PREAI
errChrist, Clara D.; Fox, Thomas
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Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2013-12-11
err14
PREAI
errEl Kerdawy, Ahmed; Tautermann, Christofer S.; Clark, Timothy; Fox, Thomas
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Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2011-12-12
err61
errOAAI
errFox, Stephen J.; Pittock, Chris; Fox, Thomas; Tautermann, Christofer S.; Malcolm, Noj; Skylaris, Chris-Kriton
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A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2011-10-19
err11
PREAI
errWallnoefer, Hannes G.; Liedl, Klaus R.; Fox, Thomas
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First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2011-03-16
err24
errOAAI
errFox, Stephen; Wallnoefer, Hannes G.; Fox, Thomas; Tautermann, Christofer S.; Skylaris, Chris-Kriton
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A Challenging System: Free Energy Prediction for Factor Xa
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2011-03-04
err72
PREAI
errWallnoefer, Hannes G.; Liedl, Klaus R.; Fox, Thomas
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Bias-Correction of Regression Models: A Case Study on hERG Inhibition
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2009-05-12
err24
PREAI
errHansen, Katja; Rathke, Fabian; Schroeter, Timon; Rast, Georg; Fox, Thomas; Kriegl, Jan M.; Mika, Sebastian
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研究方向

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K
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H 指数: 80 · 论文数: 458
T
Timothy Clark
H 指数: 78 · 论文数: 887
J
John D. Chodera
H 指数: 68 · 论文数: 340
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