Insight into the substrate specificity change caused by the Y227H mutation of α-glucosidase III from the European honeybee (Apis mellifera) through molecular dynamics simulations

A Survey of Commercially Available Isomaltooligosaccharide-Based Food Ingredients

(2017) Lee R. Madsen et al.   JOURNAL OF FOOD SCIENCE

A review of malting and malt processing for whisky distillation

(2016) George N. Bathgate   JOURNAL OF THE INSTITUTE OF BREWING

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening

(2015) Salla I. Virtanen et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

(2015) Yuzhen Niu et al.   PLoS One

Structural analysis of the α-glucosidase HaG provides new insights into substrate specificity and catalytic mechanism

(2015) Xing Shen et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

(2015) Karel Mena-Ulecia et al.   PLoS One

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set

(2014) Huiyong Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

(2014) Huiyong Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

MMGBSA As a Tool To Understand the Binding Affinities of Filamin–Peptide Interactions

(2013) Mikko Ylilauri et al.   Journal of Chemical Information and Modeling

Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment

(2013) Xiaohua Zhang et al.   Journal of Chemical Information and Modeling

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

(2013) Lei Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Amino Acids in Conserved Region II Are Crucial to Substrate Specificity, Reaction Velocity, and Regioselectivity in the Transglucosylation of Honeybee GH-13 α-Glucosidases

(2012) Lukana NGIWSARA et al.   BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

Comparison of Virtual High-Throughput Screening Methods for the Identification of Phosphodiesterase-5 Inhibitors

(2011) Sanna P. Niinivehmas et al.   Journal of Chemical Information and Modeling

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

(2010) Tingjun Hou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Purification and characterization of α-glucosidase in Apis cerana indica

(2008) Chanpen Chanchao et al.   Insect Science

A Vulnerability in Popular Molecular Dynamics Packages Concerning Langevin and Andersen Dynamics

(2008) David S. Cerutti et al.   Journal of Chemical Theory and Computation

Characterization of Domain–Peptide Interaction Interface: A Case Study on the Amphiphysin-1 SH3 Domain

(2008) Tingjun Hou et al.   JOURNAL OF MOLECULAR BIOLOGY