List of works - Andrew White

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

scientific article published in January 2023

Assessment of chemistry knowledge in large language models that generate code

scientific article published in January 2023

Biologically inspired stealth peptide-capped gold nanoparticles

scientific article published on 7 February 2014

Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data

scientific article

Difference in Hydration between Carboxybetaine and Sulfobetaine ⬇️

scientific article published on November 18, 2010

Difference of carboxybetaine and oligo(ethylene glycol) moieties in altering hydrophobic interactions: a molecular simulation study

scientific article published on 20 December 2013

Different effects of zwitterion and ethylene glycol on proteins

scientific article published on 01 June 2012

Directly functionalizable surface platform for protein arrays in undiluted human blood plasma.

scientific article published on 17 January 2013

Encoding and selecting coarse-grain mapping operators with hierarchical graphs

article

Federated learning of molecular properties with graph neural networks in a heterogeneous setting

scientific article published in 2022

Free energy of solvated salt bridges: a simulation and experimental study.

scientific article

Functionalizable and ultra stable nanoparticles coated with zwitterionic poly(carboxybetaine) in undiluted blood serum

scientific article published on 01 October 2009

Graph neural network based coarse-grained mapping prediction

scientific article published on 11 August 2020

HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine

scientific article published on 28 July 2020

Inferring spatial source of disease outbreaks using maximum entropy

scientific article published in 2022

Investigating Active Learning and Meta-Learning for Iterative Peptide Design

scientific article published on 22 December 2020

Is preservation of symmetry necessary for coarse-graining?

scientific article published on 29 June 2020

Local and bulk hydration of zwitterionic glycine and its analogues through molecular simulations

scientific article published on 21 December 2010

Multiscale Kinetic Modeling Reveals an Ensemble of Cl-/H+ Exchange Pathways in ClC-ec1 Antiporter

scientific article published on 14 January 2018

Natural language processing models that automate programming will transform chemistry research and teaching

scientific article published in January 2022

Role of nonspecific interactions in molecular chaperones through model-based bioinformatics.

scientific article published on 18 December 2012

Screening nonspecific interactions of peptides without background interference ⬇️

scientific article published on December 14, 2012

Sequence, structure, and function of peptide self-assembled monolayers.

scientific article published on 22 March 2012

Standardizing and simplifying analysis of peptide library data.

scientific article

Symmetric Molecular Dynamics

scientific article published on 14 June 2022

List of works by Andrew White

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

Assessment of chemistry knowledge in large language models that generate code

Biologically inspired stealth peptide-capped gold nanoparticles

Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data

Difference in Hydration between Carboxybetaine and Sulfobetaine ⬇️

Difference of carboxybetaine and oligo(ethylene glycol) moieties in altering hydrophobic interactions: a molecular simulation study

Different effects of zwitterion and ethylene glycol on proteins

Directly functionalizable surface platform for protein arrays in undiluted human blood plasma.

Encoding and selecting coarse-grain mapping operators with hierarchical graphs

Federated learning of molecular properties with graph neural networks in a heterogeneous setting

Free energy of solvated salt bridges: a simulation and experimental study.

Functionalizable and ultra stable nanoparticles coated with zwitterionic poly(carboxybetaine) in undiluted blood serum

Graph neural network based coarse-grained mapping prediction

HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine

Inferring spatial source of disease outbreaks using maximum entropy

Investigating Active Learning and Meta-Learning for Iterative Peptide Design

Is preservation of symmetry necessary for coarse-graining?

Local and bulk hydration of zwitterionic glycine and its analogues through molecular simulations

Multiscale Kinetic Modeling Reveals an Ensemble of Cl-/H+ Exchange Pathways in ClC-ec1 Antiporter

Natural language processing models that automate programming will transform chemistry research and teaching

Role of nonspecific interactions in molecular chaperones through model-based bioinformatics.

Screening nonspecific interactions of peptides without background interference ⬇️

Sequence, structure, and function of peptide self-assembled monolayers.

Standardizing and simplifying analysis of peptide library data.

Symmetric Molecular Dynamics