Mechanism of lignin inhibition of enzymatic biomass deconstruction

Josh V. Vermaas, Loukas Petridis, Xianghong Qi, +3

Biotechnology for Biofuels

Common processes drive the thermochemical pretreatment of lignocellulosic biomass

Paul Langan, Loukas Petridis, Hugh O’Neill, +14

Green Chemistry

LiquefactionChemical EngineeringBiomass ConversionSteam Explosion PretreatmentBioenergy +12

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Atanu Acharya, Rupesh Agarwal, Matthew Baker, +48

Journal of Chemical Information and Modeling

Artificial IntelligenceDrug TargetEngineeringEnsemble DockingMolecular Biology +17

Simulation Analysis of the Temperature Dependence of Lignin Structure and Dynamics

Loukas Petridis, Roland Schulz, Jeremy C. Smith

Journal of the American Chemical Society

EngineeringMechanical EngineeringTemperature DependenceSoft MatterLignin Chemistry +17

Cosolvent pretreatment in cellulosic biofuel production: effect of tetrahydrofuran-water on lignin structure and dynamics

Micholas Dean Smith, Barmak Mostofian, Xiaolin Cheng, +4

Green Chemistry

EngineeringBioenergyWater Cosolvent SystemChemistryLignin Chemistry +16

Dynamics of water bound to crystalline cellulose

Hugh O’Neill, Sai Venkatesh Pingali, Loukas Petridis, +8

Scientific Reports

Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation

Utsab R. Shrestha, Puneet Juneja, Qiu Zhang, +8

Proceedings of the National Academy of Sciences

A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers

Venu Gopal Vandavasi, Daniel K. Putnam, Qiu Zhang, +10

PLANT PHYSIOLOGY

EngineeringMolecular BiologySmall-angle Neutron ScatteringPlant Molecular BiologyBiosynthesis +15

Local Phase Separation of Co-solvents Enhances Pretreatment of Biomass for Bioenergy Applications

Barmak Mostofian, Charles M. Cai, Micholas Dean Smith, +4

Journal of the American Chemical Society

Biomass UtilizationLocal Phase SeparationChemical EngineeringBiomass ConversionBioenergy Applications +11

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

Roland Schulz, Benjamin Lindner, Loukas Petridis, +1

Journal of Chemical Theory and Computation

EngineeringMolecular BiologyComputational ChemistryMolecular DynamicsMolecular Design +22