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Development of scoring functions for antibody sequence assessment and optimization

PloS one, 2013-10, Vol.8 (10), p.e76909-e76909

2013

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pmx: Automated protein structure and topology generation for alchemical perturbations

Journal of computational chemistry, 2015-02, Vol.36 (5), p.348-354

2015

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Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Chemical science (Cambridge), 2020, Vol.11 (4), p.1140-1152

2020

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Protein Thermostability Calculations Using Alchemical Free Energy Simulations

Biophysical journal, 2010-05, Vol.98 (10), p.2309-2316

2010

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Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan

Angewandte Chemie (International ed.), 2016-06, Vol.55 (26), p.7364-7368

International ed. in English, 2016

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Prediction and Reduction of the Aggregation of Monoclonal Antibodies

Journal of molecular biology, 2017-04, Vol.429 (8), p.1244-1261

2017

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Structural Mechanisms of Voltage Sensing in G Protein-Coupled Receptors

Structure (London), 2016-06, Vol.24 (6), p.997-1007

2016

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Conformational transitions upon ligand binding: holo-structure prediction from apo conformations

PLoS computational biology, 2010-01, Vol.6 (1), p.e1000634-e1000634

2010

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Geometry-Based Sampling of Conformational Transitions in Proteins

Structure (London), 2007-11, Vol.15 (11), p.1482-1492

2007

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What can we learn from molecular dynamics simulations for GPCR drug design?

Computational and structural biotechnology journal, 2015-01, Vol.13 (C), p.111-121

2015

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Discovery of Novel Human Aquaporin‑1 Blockers

ACS chemical biology, 2013-01, Vol.8 (1), p.249-256

2013

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An adapted consensus protein design strategy for identifying globally optimal biotherapeutics

mAbs, 2022, Vol.14 (1), p.2073632-2073632

2022

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Ligand docking and binding site analysis with PyMOL and Autodock/Vina

Journal of computer-aided molecular design, 2010-05, Vol.24 (5), p.417-422

2010

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Thermodynamic Influence of Trapped Water Molecules on a Protein-Ligand Interaction

Angewandte Chemie (International ed.), 2009-01, Vol.48 (28), p.5207-5210

2009

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The Molecular Mechanism of Toxin-Induced Conformational Changes in a Potassium Channel: Relation to C-Type Inactivation

Structure (London), 2008-05, Vol.16 (5), p.747-754

2008

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ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?

Molecular informatics, 2022-02, Vol.41 (2), p.e2100113-n/a

2022

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Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4974-4981

2019

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BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2915-2923

2020

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New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

Journal of chemical theory and computation, 2012-07, Vol.8 (7), p.2373-2382

2012

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Molecular Basis for the Long Duration of Action and Kinetic Selectivity of Tiotropium for the Muscarinic M3 Receptor

Journal of medicinal chemistry, 2013-11, Vol.56 (21), p.8746-8756

2013

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A hybrid screening approach for very small fragments - X-ray and Computational Screening on FKBP51

Journal of medicinal chemistry, 2020-06, Vol.63 (11), p.5856-5864

2020

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Insights from the First Principles Based Large Scale Protein Thermostability Calculations

Biophysical journal, 2016-02, Vol.110 (3), p.368a-368a

2016

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Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations

The journal of physical chemistry. B, 2017-12, Vol.121 (48), p.10818-10827

2017

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Computational Method To Identify Druggable Binding Sites That Target Protein–Protein Interactions

Journal of chemical information and modeling, 2014-05, Vol.54 (5), p.1391-1400

2014

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The impact of data integrity on decision making in early lead discovery

Journal of computer-aided molecular design, 2015-09, Vol.29 (9), p.911-921

2015

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Development of scoring functions for antibody sequence assessment and optimization

pmx: Automated protein structure and topology generation for alchemical perturbations

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Protein Thermostability Calculations Using Alchemical Free Energy Simulations

Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan

Prediction and Reduction of the Aggregation of Monoclonal Antibodies

Structural Mechanisms of Voltage Sensing in G Protein-Coupled Receptors

Conformational transitions upon ligand binding: holo-structure prediction from apo conformations

Geometry-Based Sampling of Conformational Transitions in Proteins

What can we learn from molecular dynamics simulations for GPCR drug design?

Discovery of Novel Human Aquaporin‑1 Blockers

An adapted consensus protein design strategy for identifying globally optimal biotherapeutics

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

Thermodynamic Influence of Trapped Water Molecules on a Protein-Ligand Interaction

The Molecular Mechanism of Toxin-Induced Conformational Changes in a Potassium Channel: Relation to C-Type Inactivation

ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?

Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models

BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity

New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

Molecular Basis for the Long Duration of Action and Kinetic Selectivity of Tiotropium for the Muscarinic M3 Receptor

A hybrid screening approach for very small fragments - X-ray and Computational Screening on FKBP51

Insights from the First Principles Based Large Scale Protein Thermostability Calculations

Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations

Computational Method To Identify Druggable Binding Sites That Target Protein–Protein Interactions

The impact of data integrity on decision making in early lead discovery

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