Studies on Adaptability of Binding Residues Flap Region of TMC-114 Resistance HIV-1 Protease Mutants

Molecular Dynamics Simulations to Gain Insights into the Stability and Morphologies of K3 Oligomers from β2-microglobulin

(2012) Po-Sheng Fang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Disruption Mechanism in the Helix of SPF Peptide by Interchanging E5 and K10 Residues: Inference from Molecular Dynamics Study

(2012) P. N. Sunilkumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Effects of Disease Causing Mutations on the Essential Motions in Proteins

(2012) Malkaram S. Achary et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Dynamics Simulations to Investigate the Structural Stability and Aggregation Behavior of the GGVVIA Oligomers Derived from Amyloid β Peptide

(2012) Liang-Kai Chang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Simulation Studies on the Stabilities of Aggregates Formed by Fibril-Forming Segments of α-Synuclein

(2012) Jeseong Yoon et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural-Dynamical Properties of theDeinococcus RadioduransTopoisomerase IB in Absence of DNA: Correlation with the Human Enzyme

(2012) D'Annessa Ilda et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

An Insight to the Dynamics of Conserved Water Molecular Triad in IMPDH II (Human): Recognition of Cofactor and Substrate to Catalytic Arg 322

(2012) Hridoy R. Bairagya et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural Rearrangements of Rhodopsin Subunits in a Dimer Complex: a Molecular Dynamics Simulation Study

(2012) Arnau Cordomí et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Studies on the Structural Stability of Rabbit Prion Probed by Molecular Dynamics Simulations

(2012) Jiapu Zhang   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Investigation of the Effect of Glycosylation on Human Prion Protein by Molecular Dynamics

(2012) Linghao Zhong et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Dynamics Simulations to Investigate the Aggregation Behaviors of the Aß(17–42) Oligomers

(2012) Jian-Hua Zhao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Dynamics Studies on Troponin (Tnl-TnT-TnC) Complexes: Insight into the Regulation of Muscle Contraction

(2012) Jayson F. Varughese et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

A Comparative Study of Two Different Force Fields on Structural and Thermodynamics Character of H1 Peptide via Molecular Dynamics Simulations

(2012) Zanxia Cao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

The Importance of Steric Zipper on the Aggregation of the MVGGVV Peptide Derived from the Amyloid β Peptide

(2012) Liang-Kai Chang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

100 ns Molecular Dynamics Simulations to Study Intramolecular Conformational Changes in Bax

(2012) Caroline Koshy et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In SilicoStructural and Functional Analysis of Fragments of the Ankyrin Repeat Protein p18INK4c

(2012) Petr Sklenovský et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Predicting Atomic Details of the Unfolding Pathway for YibK, a Knotted Protein from the SPOUT Superfamily

(2012) Irina Tuszynska et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Effects of pH and Temperature on the Structural and Thermodynamic Character of a-syn12 Peptide in Aqueous Solution

(2012) Zanxia Cao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Influence of the Acetylcholinesterase Active Site Protonation on Omega Loop and Active Site Dynamics

(2012) Jiří Wiesner et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Exposure of Hydrophobic Core in Human Prion Protein Pathogenic Mutant H187R

(2012) Linghao Zhong   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Dynamics Simulation Study of the Interaction of Piscidin 1 with DPPC Bilayers: Structure-Activity Relationship

(2012) Faramarz Mehrnejad et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural and Dynamic properties of a new Amyloidogenic chicken cystatin Mutant I108T

(2012) Yuanyuan Yu et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Insight Derived from Molecular Dynamics Simulation into Substrate-Induced Changes in Protein Motions of Proteinase K

(2012) Yan Tao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural Model of the Pre-pore Ring-like Structure of Panton-Valentine Leukocidin: Providing Dimensionality to Biophysical and Mutational Data

(2012) M. Javad Aman et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Conformational and Oligomeric Effects on the Cysteine pKaof Tryparedoxin Peroxidase

(2012) Ye Yuan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

A Molecular Dynamics Study of Human Defensins HBD-1 and HNP-3 in Water

(2012) Ambure Sharadadevi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: An in silico analysis

(2010) Rituraj Purohit et al.   JOURNAL OF MOLECULAR MODELING

Structural basis for the resilience of Darunavir (TMC114) resistance major flap mutations of HIV-1 protease

(2009) Rituraj Purohit et al.   Interdisciplinary Sciences-Computational Life Sciences

Studies on flexibility and binding affinity of Asp25 of HIV-1 protease mutants

(2008) Rituraj Purohit et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir

(2008) Fengling Liu et al.   JOURNAL OF MOLECULAR BIOLOGY

Rapid structural fluctuations of the free HIV protease flaps in solution: Relationship to crystal structures and comparison with predictions of dynamics calculations

(2002) Darón I. Freedberg et al.   PROTEIN SCIENCE

Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease

(2002) Nancy M. King et al.   PROTEIN SCIENCE