Probing Carbohydrate Product Expulsion from a Processive Cellulase with Multiple Absolute Binding Free Energy Methods

The O-Glycosylated Linker from the Trichoderma reesei Family 7 Cellulase Is a Flexible, Disordered Protein

(2010) Gregg T. Beckham et al.   BIOPHYSICAL JOURNAL

Reactor design for minimizing product inhibition during enzymatic lignocellulose hydrolysis: I. Significance and mechanism of cellobiose and glucose inhibition on cellulolytic enzymes

(2010) Pavle Andrić et al.   BIOTECHNOLOGY ADVANCES

A mechanistic model of the enzymatic hydrolysis of cellulose

(2010) Seth E. Levine et al.   BIOTECHNOLOGY AND BIOENGINEERING

Identification of Amino Acids Responsible for Processivity in a Family 1 Carbohydrate-Binding Module from a Fungal Cellulase

(2010) Gregg T. Beckham et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling cellulase kinetics on lignocellulosic substrates

(2009) Prabuddha Bansal et al.   BIOTECHNOLOGY ADVANCES

Computational simulations of the Trichoderma reesei cellobiohydrolase I acting on microcrystalline cellulose Iβ: the enzyme–substrate complex

(2009) Linghao Zhong et al.   CARBOHYDRATE RESEARCH

Probing the role of N-linked glycans in the stability and activity of fungal cellobiohydrolases by mutational analysis

(2009) William S. Adney et al.   CELLULOSE

CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software

(2009) Michael F. Crowley et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Determination of Free Energy Profiles for the Translocation of Polynucleotides through α-Hemolysin Nanopores using Non-Equilibrium Molecular Dynamics Simulations

(2009) Hugh S. C. Martin et al.   Journal of Chemical Theory and Computation

CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses

(2009) Olgun Guvench et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Energy Landscape for the Interaction of the Family 1 Carbohydrate-Binding Module and the Cellulose Surface is Altered by Hydrolyzed Glycosidic Bonds

(2009) Lintao Bu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

(2009) Yuqing Deng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein-Protein Interaction Investigated by Steered Molecular Dynamics: The TCR-pMHC Complex

(2008) Michel A. Cuendet et al.   BIOPHYSICAL JOURNAL

Implications of cellobiohydrolase glycosylation for use in biomass conversion

(2008) Tina Jeoh et al.   Biotechnology for Biofuels

Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations

(2008) Yuqing Deng et al.   JOURNAL OF CHEMICAL PHYSICS

Additive empirical force field for hexopyranose monosaccharides

(2008) Olgun Guvench et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY