Michael Shirts

(189ah) The Influence of Pore Structure on Transport in Lyotropic Liquid Crystal Membranes

S. Mostafa Razavi

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(84d) Understanding Transport of Small Solutes in the Pores of a Nanostructured Lyotropic Liquid Crystal Membrane

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(189av) Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(139b) Understanding the Effect of Changing Complexities of Potential Energy Functions on the Entropic Contribution to Free Energy Differences of Organic Polymorphs

Eric Dybeck*

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(476h) No More Histograms: Variational and Bayesian Approaches to Estimating Potentials of Mean Force

(710a) The Living Journal of Computational Molecular Science: Improving Community Use of Molecular Simulation Methods through a New Publishing Model

Andrew L. Ferguson

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(194h) Molecular Interaction of DNA with Cysteamine- and Polylysine-Acetate Modified Gold Surfaces for Single Nucleobase Identification

David L. Mobley

Daniel M. Zuckerman

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(1f) Physically Validating Molecular Simulation Results

(376r) Transport Mechanisms of Polar Solutes in a Cross-Linked Hii Phase Lyotropic Liquid Crystal Membrane

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(756f) Chemically Dependent Transport of Small Polar Solutes in a Cross-Linked Hii Phase Lyotropic Liquid Crystal Membrane

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(376aa) A Bayesian Approach to Model Selection and Parameterization for Non-Bonded Interactions

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

Owen Madin

(63e) The Open Force Field Initiative: Better Force Fields through Open, Data-Driven Science

Richard A. Messerly

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(124a) Probing the Sensitivity of Point Charge Potentials in an Attempt to Improve Their Ability to Rank the Stability of Pharmaceutical Polymorphs

(376ak) Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(346y) Introduction of Alchemical Variables in Metadynamics to Enhance Configurational Sampling

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

(16i) The Open Force Field Initiative: Current Efforts Towards Transferable Force Fields for Biological and Organic Molecules

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

(86i) Let's Not Use Histograms: Bayesian Inference of Potentials of Mean Force with Umbrella Sampling and Multistate Reweighting

(346be) CG Pyrosetta: A Coarse-Grained Configurational Search Tool for General Heteropolymers

Andrew Ferguson

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

Theodore Fobe

(346bb) Bayesian Model Selection for Non-Covalent Interactions

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

(443c) Bridging the Gap between Static Lattice Energy and Full Free Energy Differences of Organic Crystal Polymorphs When Predicting Crystal Energy Landscape

(346ax) Open Force Field Initiative: New Strategies for Parameterizing Non-Bonded Interactions

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

Simon Boothroyd

Owen Madin

(231a) Disorder and Entropy in Molecular Crystals

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

(379f) Modeling of Chemically-Specific Separations in Lyotropic Liquid Crystal Self-Assembled Nanoporous Membranes

(536a) Making Molecular Simulation As Useful As Possible in Chemical Engineering

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

(588e) Improved Configurational Sampling By the the Introduction of Alchemical Variable in Metadynamics

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

(507b) Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

(342s) Gaining Mechanistic Insights into the Influence of O-Linked Glycosylation on Insulin Properties with Molecular Dynamics

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

(330b) Exploring Non-Biological Foldamer Secondary Structure Using Tuneable Coarse-Grained Models

Christopher Walker

Theodore Fobe

(186c) Bayesian Model Selection: Applying Parsimony to Build Better Molecular Models

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

(637j) Development and Benchmarking of Small Molecule Force Fields in the Open Force Field Initiative

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

(524b) How Much Do Disorder and Entropy Matter in Molecular Systems?

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

(815i) Vitual Q&A: Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Christopher Walker

Garrett Meek