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FESetup: Automating Setup for Alchemical Free Energy Simulations

Journal of chemical information and modeling, 2015-12, Vol.55 (12), p.2485-2490

2015

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Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5567-5582

2018

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Reinvent 4: Modern AI–driven generative molecule design

Journal of cheminformatics, 2024-02, Vol.16 (1), p.20-20, Article 20

2024

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DNA methylation, transcriptome and genetic copy number signatures of diffuse cerebral WHO grade II/III gliomas resolve cancer heterogeneity and development

Acta neuropathologica communications, 2019-04, Vol.7 (1), p.59-59, Article 59

2019

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Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain

Proteins, structure, function, and bioinformatics, 2013-11, Vol.81 (11), p.1931-1943

2013

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Collective Dynamics of Periplasmic Glutamine Binding Protein upon Domain Closure

Biophysical journal, 2009-11, Vol.97 (9), p.2541-2549

2009

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Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

Journal of chemical and engineering data, 2017-05, Vol.62 (5), p.1559-1569

2017

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The hydration structure of the lithium ion

The Journal of chemical physics, 2002-07, Vol.117 (1), p.110-117

2002

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The Effects of Time of Disease Occurrence, Milk Yield, and Body Condition on Fertility of Dairy Cows

Journal of dairy science, 1999-12, Vol.82 (12), p.2589-2604

1999

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AML with translocation t(8;16)(p11;p13) demonstrates unique cytomorphological, cytogenetic, molecular and prognostic features

Leukemia, 2009-05, Vol.23 (5), p.934-943

2009

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Depression and quality of life in multiple sclerosis

Acta neurologica Scandinavica, 2001-11, Vol.104 (5), p.257-261

2001

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Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations

Journal of chemical theory and computation, 2024-09, Vol.20 (18), p.8308-8328

2024

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Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry

Molecular and Cellular Biology, 2011-06, Vol.31 (11), p.2241-2252

2011

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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

The Journal of chemical physics, 2001-12, Vol.115 (23), p.10808-10813

2001

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Nurses' perceptions of the benefits and adverse effects of hand disinfection: alcohol-based hand rubs vs. hygienic handwashing: a multicentre questionnaire study with additional patch testing by the German Contact Dermatitis Research Group

British journal of dermatology (1951), 2009-03, Vol.160 (3), p.565-572

2009

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Identification of therapeutically targetable genomic alterations in a cohort of patients with CUP using a hybrid-capture based next generation sequencing assay

European journal of cancer (1990), 2016-12, Vol.69, p.S55-S55

2016

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Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics

Journal of structural biology, 2009-08, Vol.167 (2), p.117-128

2009

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Water Exchange Dynamics of Lithium(I) Ion in Aqueous Solution

The journal of physical chemistry. B, 2006-03, Vol.110 (11), p.5690-5696

2006

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Rapid Onset and Sustained Efficacy (ROSE) study: results of a randomised, multicentre trial comparing the effect of zoledronic acid or alendronate on bone metabolism in postmenopausal women with low bone mass

Osteoporosis international, 2012-02, Vol.23 (2), p.625-633

2012

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Compulsory Psychotropic Medication in the California State Prison System

Journal of correctional health care, 2023-08, Vol.29 (4), p.247-251

2023

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Structure and Dynamics of Metal Ions in Solution: QM/MM Molecular Dynamics Simulations of Mn2+ and V2

Journal of the American Chemical Society, 2003-02, Vol.125 (6), p.1618-1624

2003

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Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs

The Journal of chemical physics, 2024-05, Vol.160 (20)

2024

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Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3333-3345

2015

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Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-07, Vol.106 (29), p.6783-6791

2002

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Longbow: A Lightweight Remote Job Submission Tool

Journal of open research software, 2016-01, Vol.4 (1), p.1-e1

2016

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FESetup: Automating Setup for Alchemical Free Energy Simulations

Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

Reinvent 4: Modern AI–driven generative molecule design

DNA methylation, transcriptome and genetic copy number signatures of diffuse cerebral WHO grade II/III gliomas resolve cancer heterogeneity and development

Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain

Collective Dynamics of Periplasmic Glutamine Binding Protein upon Domain Closure

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

The hydration structure of the lithium ion

The Effects of Time of Disease Occurrence, Milk Yield, and Body Condition on Fertility of Dairy Cows

AML with translocation t(8;16)(p11;p13) demonstrates unique cytomorphological, cytogenetic, molecular and prognostic features

Depression and quality of life in multiple sclerosis

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations

Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry

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

Nurses' perceptions of the benefits and adverse effects of hand disinfection: alcohol-based hand rubs vs. hygienic handwashing: a multicentre questionnaire study with additional patch testing by the German Contact Dermatitis Research Group

Identification of therapeutically targetable genomic alterations in a cohort of patients with CUP using a hybrid-capture based next generation sequencing assay

Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics

Water Exchange Dynamics of Lithium(I) Ion in Aqueous Solution

Rapid Onset and Sustained Efficacy (ROSE) study: results of a randomised, multicentre trial comparing the effect of zoledronic acid or alendronate on bone metabolism in postmenopausal women with low bone mass

Compulsory Psychotropic Medication in the California State Prison System

Structure and Dynamics of Metal Ions in Solution: QM/MM Molecular Dynamics Simulations of Mn2+ and V2

Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs

Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes

Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

Longbow: A Lightweight Remote Job Submission Tool

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