Garrett B. Goh

发表

Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism

C. Brooks, Huiqing Zhou, Garrett B. Goh, 2014, Proteins.

pH-dependent dynamics of complex RNA macromolecules.

Jennifer L. Knight, C. Brooks, Garrett B. Goh, 2013, Journal of chemical theory and computation.

Characterizing the protonation state of cytosine in transient G·C Hoogsteen base pairs in duplex DNA.

C. Brooks, H. Al‐Hashimi, Garrett B. Goh, 2013, Journal of the American Chemical Society.

Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.

Jennifer L. Knight, C. Brooks, Garrett B. Goh, 2012, Journal of chemical theory and computation.

Quantitative Structure‐Fluorescence Property Relationship Analysis of a Large BODIPY Library

Garrett B. Goh, Jun‐Seok Lee, Andreas Schüller , 2010, Molecular informatics.

pH-dependent transient conformational states control optical properties in cyan fluorescent protein.

Alex Dickson, Charles L. Brooks, C. Brooks, 2015, Journal of the American Chemical Society.

Predicting Binding Free Energies in a Large Combinatorial Chemical Space Using Multisite λ Dynamics.

Jonah Z. Vilseck, C. Brooks, R. L. Hayes, 2018, The journal of physical chemistry letters.

Deep learning for computational chemistry

Abhinav Vishnu, Nathan Oken Hodas, Garrett B. Goh, 2017, J. Comput. Chem..

Towards Accurate Prediction of Protonation Equilibrium of Nucleic Acids.

Jennifer L. Knight, C. Brooks, Garrett B. Goh, 2013, The journal of physical chemistry letters.

SMILES2Vec: An Interpretable General-Purpose Deep Neural Network for Predicting Chemical Properties pdf

Abhinav Vishnu, Garrett B. Goh, Charles Siegel, 2017, ArXiv.

Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models pdf

Abhinav Vishnu, Nathan Oken Hodas, Garrett B. Goh, 2017, ArXiv.

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Heather A. Carlson, Garrett B. Goh, Katrina W. Lexa, 2014, J. Chem. Inf. Model..

Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations.

Kira A Armacost, Charles L Brooks, C. Brooks, 2015, Journal of chemical theory and computation.

Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction

Abhinav Vishnu, Nathan Oken Hodas, Garrett B. Goh, 2017, KDD.

SMILES2vec: Predicting Chemical Properties from Text Representations

Abhinav Vishnu, Garrett B. Goh, Charles Siegel, 2018 .

Accurate modeling of ionic surfactants at high concentration.

David M. Eike, C. Brooks, Garrett B. Goh, 2015, The journal of physical chemistry. B.

Uncovering pH-Dependent Transient States of Proteins with Buried Ionizable Residues

C. Brooks, Garrett B. Goh, E. Laricheva, 2014, Journal of the American Chemical Society.

Multimodal Deep Neural Networks using Both Engineered and Learned Representations for Biodegradability Prediction pdf

Abhinav Vishnu, Jim Pfaendtner, Garrett B. Goh, 2018, ArXiv.

How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions?

Abhinav Vishnu, Garrett B. Goh, Charles Siegel, 2017, 2018 IEEE Winter Conference on Applications of Computer Vision (WACV).

Deep learning for computational chemistry

Nathan Oken Hodas, Garrett B. Goh, Abhinav Vishnu, 2017, J. Comput. Chem..

IL-Net: Using Expert Knowledge to Guide the Design of Furcated Neural Networks

Jim Pfaendtner, Garrett B. Goh, Wesley Beckner, 2018, 2018 IEEE International Conference on Big Data (Big Data).

ChemNet: A Transferable and Generalizable Deep Neural Network for Small-Molecule Property Prediction pdf

Abhinav Vishnu, Garrett B. Goh, Charles Siegel, 2017, ArXiv.

1 Image Predict ( Molecular Descriptors ) Compute Chemception ChemNet Small Dataset ( ~ 1 k-10 k entries ) Image Predict ( Molecular Properties ) Transfer Learning

C. Siegel, Garrett B. Goh, Nathan Oken Hodas, 2018 .

Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism

C. Brooks, Huiqing Zhou, Garrett B. Goh, 2014, Proteins.

The high dielectric constant of staphylococcal nuclease is encoded in its structural architecture.

C. Brooks, Garrett B. Goh, B. García‐Moreno E., 2011, Journal of the American Chemical Society.

Characterizing the protonation state of cytosine in transient G·C Hoogsteen base pairs in duplex DNA.

C. Brooks, H. Al‐Hashimi, Garrett B. Goh, 2013, Journal of the American Chemical Society.