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H

Hannes H. Loeffler

astrazeneca

23H指数
49论文数
1.8K被引数
收录论文 21
发表时间
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Synthesizability via reward engineering: expanding generative molecular design into synthetic space通过奖励工程实现可合成性：将生成式分子设计扩展到合成空间
errchem. sci.
IF0
err2026-04-07
err0
errOAAI
errDominik Dekleva; Alexey Voronov; Jon Paul Janet; Albin Ekborg; Jure Borišek; Martina H. Rambaher; Hannes H. Loeffler
err分享
err收藏
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-03
err1
errOAAI
errLoeffler, Hannes H.; Wan, Shunzhou; Klahn, Marco; Bhati, Agastya P.; Coveney, Peter V.
err分享
err收藏
Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-05-30
err6
errOAAI
errWoods, Christopher J.; Hedges, Lester O.; Mulholland, Adrian J.; Malaisree, Maturos; Tosco, Paolo; Loeffler, Hannes H.; Suruzhon, Miroslav; Burman, Matthew; Bariami, Sofia; Bosisio, Stefano; Calabro, Gaetano; Clark, Finlay; Mey, Antonia S. J. S.; Michel, Julien
err分享
err收藏
Reinvent 4: Modern AI-driven generative molecule design重塑4: 现代AI驱动的生成分子设计
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-02-21
err32
errOAAI
errLoeffler, Hannes H.; He, Jiazhen; Tibo, Alessandro; Janet, Jon Paul; Voronov, Alexey; Mervin, Lewis H.; Engkvist, Ola
err分享
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Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry
errMOLECULAR AND CELLULAR BIOLOGY
IF2.7
err2023-03-20
err37
errOAAI
errTynan, Christopher J.; Roberts, Selene K.; Rolfe, Daniel J.; Clarke, David T.; Loeffler, Hannes H.; Kaestner, Johannes; Winn, Martyn D.; Parker, Peter J.; Martin-Fernandez, Marisa L.
err分享
err收藏
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-10-05
err72
errOAAI
errLoeffler, Hannes H.; Bosisio, Stefano; Matos, Guilherme Duarte Ramos; Suh, Donghyuk; Roux, Benoit; Mobley, David L.; Michel, Julien
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FESetup: Automating Setup for Alchemical Free Energy Simulations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2015-11-13
err90
errOAAI
errLoeffler, Hannes H.; Michel, Julien; Woods, Christopher
err分享
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Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes用于蛋白质-碳水化合物复合物的炼化结合自由能计算的选定经典力场的评估
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-07-02
err30
errOAAI
errMishra, Sushil K.; Calabro, Gaetano; Loeffler, Hannes H.; Michel, Julien; Koca, Jaroslav
err分享
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Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2013-08-19
err12
errOAAI
errLoeffler, Hannes H.; Winn, Martyn D.
err分享
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Collective Dynamics of Periplasmic Glutamine Binding Protein upon Domain Closure
errBIOPHYSICAL JOURNAL
IF3.1
err2009-11-01
err35
errOAAI
errLoeffler, Hannes H.; Kitao, Akio
err分享
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Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics
errJOURNAL OF STRUCTURAL BIOLOGY
IF5.1
err2009-08-01
err40
PREAI
errKaestner, Johannes; Loeffler, Hannes H.; Roberts, Selene K.; Martin-Fernandez, Marisa L.; Winn, Martyn D.
err分享
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Quantum mechanical/molecular mechanical molecular dynamic simulation of zinc(II) ion in water水中锌 (ⅱ) 离子的量子力学/分子力学分子动力学模拟
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2005-05-01
err39
PREAI
errMohammed, AM; Loeffler, HH; Inada, Y; Tanada, K; Funahashi, S
err分享
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Many-body effects on structure and dynamics of aqueous ionic solutions (vol 24, pg 1232, 2003)
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2003-08-13
err1
PREAI
errLoeffler, HH; Rode, BM
err分享
err收藏
Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: Hydration pathways and binding of bicarbonate
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2003-06-25
err30
PREAI
errLoferer, MJ; Tautermann, CS; Loeffler, HH; Liedl, KR
err分享
err收藏
Many-body effects on structure and dynamics of aqueous ionic solutions
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2003-06-09
err13
PREAI
errLoeffler, HH
err分享
err收藏
A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2003-06-09
err25
PREAI
errLoferer, MJ; Loeffler, HH; Liedl, KR
err分享
err收藏
Structure and dynamics of metal ions in solution:: QM/MM molecular dynamics simulations of Mn2+ and V2+
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2003-01-09
err64
PREAI
errSchwenk, CF; Loeffler, HH; Rode, BM
err分享
err收藏
The hydration structure of the lithium ion锂离子的水合结构
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2002-07-01
err145
PREAI
errLoeffler, HH; Rode, BM
err分享
err收藏
Molecular dynamics simulations of Ca2+ in water:: Comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2001-12-15
err144
PREAI
errSchwenk, CF; Loeffler, HH; Rode, BM
err分享
err收藏
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2001-04-17
err3
PREAI
errLoeffler, HH; Sotriffer, CA; Winger, RH; Liedl, KR; Rode, BM
err分享
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研究方向

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合作学者
合作期刊
B
Benoı̂t Roux
H 指数: 128 · 论文数: 723
P
Peter J. Parker
H 指数: 105 · 论文数: 642
A
Adrian J. Mulholland
H 指数: 71 · 论文数: 475
P
Peter V. Coveney
H 指数: 70 · 论文数: 627
D
David L. Mobley
H 指数: 64 · 论文数: 499
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