Multiple Functions of Aromatic-Carbohydrate Interactions in a Processive Cellulase Examined with Molecular Simulation

Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB

(2011) Jitrayut Jitonnom et al.   BIOCHEMISTRY

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

(2011) Lintao Bu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling

(2011) Olgun Guvench et al.   Journal of Chemical Theory and Computation

Examination of the α-Chitin Structure and Decrystallization Thermodynamics at the Nanoscale

(2011) Gregg T. Beckham et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular-Level Origins of Biomass Recalcitrance: Decrystallization Free Energies for Four Common Cellulose Polymorphs

(2011) Gregg T. Beckham et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Decrystallization of Oligosaccharides from the Cellulose Iβ Surface with Molecular Simulation

(2011) Christina M. Payne et al.   Journal of Physical Chemistry Letters

Restructuring the Crystalline Cellulose Hydrogen Bond Network Enhances Its Depolymerization Rate

(2011) Shishir P. S. Chundawat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Deconstruction of Lignocellulosic Biomass to Fuels and Chemicals

(2011) Shishir P.S. Chundawat et al.   Annual Review of Chemical and Biomolecular Engineering

Mechanism of initial rapid rate retardation in cellobiohydrolase catalyzed cellulose hydrolysis

(2010) Jürgen Jalak et al.   BIOTECHNOLOGY AND BIOENGINEERING

Applications of computational science for understanding enzymatic deconstruction of cellulose

(2010) Gregg T Beckham et al.   CURRENT OPINION IN BIOTECHNOLOGY

Determination of substrate binding energies in individual subsites of a family 18 chitinase

(2010) Anne Line Norberg et al.   FEBS LETTERS

Processivity of Cellobiohydrolases Is Limited by the Substrate

(2010) Mihhail Kurašin et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

Dissecting factors that contribute to ligand-binding energetics for family 18 chitinases

(2010) Anne Line Norberg et al.   THERMOCHIMICA ACTA

Processivity, Synergism, and Substrate Specificity of Thermobifida fusca Cel6B

(2009) T. V. Vuong et al.   APPLIED AND ENVIRONMENTAL MICROBIOLOGY

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

(2009) Linghao Zhong et al.   CARBOHYDRATE RESEARCH

High Speed Atomic Force Microscopy Visualizes Processive Movement ofTrichoderma reeseiCellobiohydrolase I on Crystalline Cellulose

(2009) Kiyohiko Igarashi et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Aromatic Residues in the Catalytic Center of Chitinase A fromSerratia marcescensAffect Processivity, Enzyme Activity, and Biomass Converting Efficiency

(2009) Henrik Zakariassen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

Visualisation of cyclic and multi-branched molecules with VMD

(2009) Simon Cross et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Enthalpic Nature of the CH/π Interaction Involved in the Recognition of Carbohydrates by Aromatic Compounds, Confirmed by a Novel Interplay of NMR, Calorimetry, and Theoretical Calculations

(2009) Karla Ramírez-Gualito et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Glycoarrays—tools for determining protein–carbohydrate interactions and glycoenzyme specificity

(2008) Nicolas Laurent et al.   CHEMICAL COMMUNICATIONS

Carbohydrate Polymers at the Center of Life’s Origins: The Importance of Molecular Processivity

(2008) Robert Stern et al.   CHEMICAL REVIEWS

Aromatic-Carbohydrate Interactions: An NMR and Computational Study of Model Systems

(2008) Sophie Vandenbussche et al.   CHEMISTRY-A EUROPEAN JOURNAL

How the walls come crumbling down: recent structural biochemistry of plant polysaccharide degradation

(2008) H GILBERT et al.   CURRENT OPINION IN PLANT BIOLOGY

Additive empirical force field for hexopyranose monosaccharides

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

Carbohydrate−π Interactions: What Are They Worth?

(2008) Zachary R. Laughrey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Carbohydrate-Active EnZymes database (CAZy): an expert resource for Glycogenomics

(2008) B. L. Cantarel et al.   NUCLEIC ACIDS RESEARCH

Effect of glycosylation on protein folding: A close look at thermodynamic stabilization

(2008) D. Shental-Bechor et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA