An Overview of Molecular Dynamics Simulation for Food Products and Processes

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

(2021) Sachini P. Kadaoluwa Pathirannahalage et al.   Journal of Chemical Information and Modeling

Visualizing structural changes of egg avidin to thermal and electric field stresses by molecular dynamics simulation

(2021) Yao Zhu et al.   LWT-FOOD SCIENCE AND TECHNOLOGY

Interaction between β-lactoglobulin and EGCG under high-pressure by molecular dynamics simulation

(2021) Yechuan Huang et al.   PLoS One

Critical reviews and recent advances of novel non-thermal processing techniques on the modification of food allergens

(2020) Xin Dong et al.   CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION

Heat-Stable Hazelnut Profilin: Molecular Dynamics Simulations and Immunoinformatics Analysis

(2020) Haruna L. Barazorda-Ccahuana et al.   Polymers

Historical Reflection of Food Processing and the Role of Legumes as Part of a Healthy Balanced Diet

(2020) Patricia Huebbe et al.   Foods

Effects of pulsed electric fields on the conformation and gelation properties of myofibrillar proteins isolated from pale, soft, exudative (PSE)-like chicken breast meat: A molecular dynamics study

(2020) Ming Dong et al.   FOOD CHEMISTRY

Effect of thermal and microwave processing on secondary structure of bovine β‐lactoglobulin: A molecular modeling study

(2019) Rachit Saxena et al.   JOURNAL OF FOOD BIOCHEMISTRY

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

(2019) Chuan Tian et al.   Journal of Chemical Theory and Computation

Combined spectroscopic and molecular docking study on the pH dependence of molecular interactions between β-lactoglobulin and ferulic acid

(2019) Kourosh Abdollahi et al.   FOOD HYDROCOLLOIDS

Berni Alder and the pioneering times of molecular simulation

(2018) Giovanni Battimelli et al.   European Physical Journal H

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

(2018) Gang Chen et al.   COMPREHENSIVE REVIEWS IN FOOD SCIENCE AND FOOD SAFETY

Inactivation Methods of Trypsin Inhibitor in Legumes: A Review

(2017) Sara Avilés-Gaxiola et al.   JOURNAL OF FOOD SCIENCE

Effects of thermal and electric fields on soybean trypsin inhibitor protein: A molecular modelling study

(2016) Brinda Harish Vagadia et al.   Innovative Food Science & Emerging Technologies

Accuracy limit of rigid 3-point water models

(2016) Saeed Izadi et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Effect of thermal and electric field treatment on the conformation of Ara h 6 peanut protein allergen

(2015) Sai Kranthi Vanga et al.   Innovative Food Science & Emerging Technologies

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies

(2012) Mehdi Sahihi et al.   Journal of Macromolecular Science Part B-Physics

Improvement of functional properties of peanut protein isolate by conjugation with dextran through Maillard reaction

(2011) Yan Liu et al.   FOOD CHEMISTRY

Modelling of food and food processes

(2011) Gilles Trystram   JOURNAL OF FOOD ENGINEERING

Automated minimization of steric clashes in protein structures

(2010) Srinivas Ramachandran et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Radius of gyration as an indicator of protein structure compactness

(2008) M. Yu. Lobanov et al.   MOLECULAR BIOLOGY