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Stefan Boresch

university of vienna

37H指数
91论文数
1.3W被引数
收录论文 43
发表时间
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The scientific legacy of Martin Karplus from the perspective of his collaborators马丁·卡普拉斯的科学遗产：基于其合作者的视角
errBiophysical Journal
IF3.1
err2026-04-01
err0
PREAI
errIoan Andricioaei; Robert B. Best; Robert R. Birge; Stefan Boresch; Axel Brunger; Bernard R. Brooks; Matthias Buck; Rafael Brüschweiler; Amedeo Caflisch; David A. Case; Qiang Cui; Annick Dejaegere; Aaron R. Dinner; Ron Elber; Jeffrey D. Evanseck; Jiali Gao; Hong Guo; Roderick E. Hubbard; John Kuriyan; Diane Joseph-McCarthy
err分享
err收藏
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errTkaczyk, Sara; Langer, Thierry; Wieder, Marcus; Rizzi, Andrea; Boresch, Stefan
err分享
err收藏
Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials基于神经网络的架构无关绝对溶剂化自由能计算
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-11-01
err1
PREAI
errPicha, Anna Katharina; Tkaczyk, Sara; Langer, Thierry; Wieder, Marcus; Boresch, Stefan
err分享
err收藏
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-04-19
err4
errOAAI
errBoresch, Stefan
err分享
err收藏
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-03-25
err5
PREAI
errTkaczyk, Sara; Karwounopoulos, Johannes; Schoeller, Andreas; Woodcock, H. Lee; Langer, Thierry; Boresch, Stefan; Wieder, Marcus
err分享
err收藏
Calculations of Absolute Solvation Free Energies with Transformato?Application to the FreeSolv Database Using the CGenFF Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-24
err9
errOAAI
errKarwounopoulos, Johannes; Kaupang, Asmund; Wieder, Marcus; Boresch, Stefan
err分享
err收藏
Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes
errMOLECULES
IF4.6
err2023-05-10
err7
errOAAI
errSchoeller, Andreas; Woodcock, H. Lee; Boresch, Stefan
err分享
err收藏
Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool
errFRONTIERS IN MOLECULAR BIOSCIENCES
IF4
err2022-09-06
err6
errOAAI
errKarwounopoulos, Johannes; Wieder, Marcus; Boresch, Stefan
err分享
err收藏
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-04-29
err6
errOAAI
errWieder, Marcus; Fleck, Markus; Braunsfeld, Benedict; Boresch, Stefan
err分享
err收藏
Dummy Atoms in Alchemical Free Energy Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-06-14
err28
errOAAI
errFleck, Markus; Wieder, Marcus; Boresch, Stefan
err分享
err收藏
Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-03-02
err15
errOAAI
errHeid, Esther; Boresch, Stefan; Schroeder, Christian
err分享
err收藏
Use of Interaction Energies in QM/MM Free Energy Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-05-29
err24
errOAAI
errHudson, Phillip S.; Woodcock, H. Lee; Boresch, Stefan
err分享
err收藏
The Good, the Bad, and the Ugly: HiPen, a New Dataset for Validating (S)QM/MM Free Energy Simulations
errMOLECULES
IF4.6
err2019-02-14
err13
errOAAI
errKearns, Fiona L.; Warrensford, Luke; Boresch, Stefan; Woodcock, H. Lee
err分享
err收藏
Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-10-09
err43
errOAAI
errHudson, Phillip S.; Boresch, Stefan; Rogers, David M.; Woodcock, H. Lee
err分享
err收藏
SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2-Benzodiazepine Site
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2018-07-20
err5
PREAI
errSiebert, David C. B.; Wieder, Marcus; Schlener, Lydia; Scholze, Petra; Boresch, Stefan; Langer, Thierry; Schnuerch, Michael; Mihovilovic, Marko D.; Richter, Lars; Ernst, Margot; Ecker, Gerhard F.
err分享
err收藏
Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2017-03-08
err37
PREAI
errKearns, Fiona L.; Hudson, Phillip S.; Woodcock, Henry L.; Boresch, Stefan
err分享
err收藏
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2017-01-20
err53
PREAI
errWieder, Marcus; Garon, Arthur; Perricone, Ugo; Boresch, Stefan; Seidel, Thomas; Almerico, Anna Maria; Langer, Thierry
err分享
err收藏
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2014-03-03
err118
errOAAI
errKoenig, Gerhard; Hudson, Phillip S.; Boresch, Stefan; Woodcock, H. Lee
err分享
err收藏
Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-02-12
err60
PREAI
errBraun, Daniel; Boresch, Stefan; Steinhauser, Othmar
err分享
err收藏
Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2013-01-19
err71
PREAI
errde Ruiter, Anita; Boresch, Stefan; Oostenbrink, Chris
err分享
err收藏

研究方向

暂时未获取到该数据
合作学者
合作期刊
M
Martin Karplus
H 指数: 167 · 论文数: 981
B
Benoı̂t Roux
H 指数: 128 · 论文数: 722
A
Axel T. Brünger
H 指数: 115 · 论文数: 533
J
John Kuriyan
H 指数: 110 · 论文数: 405
A
Alexander D. MacKerell
H 指数: 107 · 论文数: 767
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