Scientific Publications, Indira Chandrasekhar

Scientific Publications, Indira Chandrasekhar

van Gunsteren W F, Bakowies D, Baron R, Chandrasekhar I, Christen M, Daura X, Gee P, Geerke D P, Glättli A, Hünenberger P H, Kastenholz M A, Oostenbrink C, Schenk M, Trzesniak D, van der Vegt N F A and Yu H B

Biomolecular Modelling: Goals, Problems, Perspectives
Angew Chem 118 4168-4198 2006

Angew Chem Int Ed 45 4064-4092 2006

     

Chandrasekhar I, van Gunsteren W F, Zandomeneghi G, Williamson P and Meier B H

Orientation and Conformational Preference of Leucine-Enkephalin at the Surface of a Hydrated Dimyristoylphosphatidylcholine Bilayer: NMR and MD Simulation

J Am Chem Soc 128(1) 159-170 2006

     

Glättli A, Chandrasekhar I and van Gunsteren W F

A Moleculardynamics Study of the Bee Venom Melittin in Aqueous Solution, in Methanol, and Inserted in a Phospholipid Bilayer

Eur Biophys J 35 (3) 255-267 2005

de Vries A, Chandrasekhar I, Hünenberger P, and van Gunsteren W F

Molecular Dynamics Simulations of Phospholipid Bilayers: Influence of Artificial Periodicity,  System Size and Simulation Time

J Phys Chem B 109 (23) 11643-11652 2005

Chandrasekhar I, Bakowies D, Glättli A, Hünenberger P, Pereira C and van Gunsteren W F

Molecular Dynamics Simulation of Lipid Bilayers using GROMOS96: Application of Surface Tension

Mol Sim 31(8) 543-548 2005

Chandrasekhar I, Oostenbrink C and van Gunsteren W F

Simulating the Physiological Phase of Hydrated Dipalmitoylphosphatidylcholine Bilayers: The Ester Moiety

Soft Materials 2 (1) 27-45 2004

Pereira C S, Lins R D, Chandrasekhar I, Freitas L C G and Hünenberger P H

Interaction of the Disaccharide Trehalose with a Phospholipid Bilayer: A Molecular Dynamics Study

Biophys J 86 (4) 2273-2285 2004

Chandrasekhar I, Kastenholz M, Lins R D, Oostenbrink C, Schuler L D, Tieleman D P and van Gunsteren W F

A Consistent Potential Energy Parameter Set for Lipids: Dipalmitoylphosphatidylcholine as a Benchmark of the GROMOS96 45A3 Force Field

Eur Biophys J 32 (1) 67-77 2003

Chandrasekhar I and van Gunsteren W F

A Comparison of the Potential Energy Parameters of Aliphatic Alkanes: Molecular Dynamics Simulations of Triacylglycerols in the Alpha Phase

Eur Biophys J 31 (2) 89-101 2002

     

Chandrasekhar I and van Gunsteren W F

Sensitivity of Molecular Dynamics Simulations of Lipids to the Size of the Ester Carbon

Curr Sci India 81 (10) 1325-1327 2001

van Gunsteren W F, Bakowies D, Bürgi R, Chandrasekhar I, Christen M, Daura X, Gee P, Glattli A, Hansson T, Oostenbrink C, Peter C, Pitera J, Schuler L D, Soares T and Yu H

Molecular Dynamics Simulation of Biomolecular Systems

Chimia 55 (10) 856-860 2001

Chandrasekhar I, Gaber B P and Nagumo M

Lipid Conformational Nomenclature: A General Method

J Biomol Struct Dyn 10 (1) 239-251 1992

Chandrasekhar I, Clore G M, Szabo A, Gronenborn, A M and Brooks, B R

A 500-ps Molecular-Dynamics Simulation Study of Interleukin-1-Beta in Water: Correlation with Nuclear Magnetic Resonance Spectroscopy and Crystallography

J Mol Biol 226 (1) 239-250 1992

Chandrasekhar I

Parameter Development for Molecular Dynamics Simulation of Lipids

In Biomembrane structure and function: the state of the art, eds Gaber B P, Easwaran K R K, Adenine Press, Albany, NY 1992, pp 353-363

Rudolph B R, Chandrasekhar I, Gaber B P and Nagumo M

Molecular Modeling of Saccharide-Lipid Interactions

Chem Phys Lipids 53 (2-3) 243-261 1990

Lambrakos S G, Boris J P, Oran E S, Chandrasekhar I and Nagumo M

A Modified Shake Algorithm for Maintaining Rigid Bonds in Molecular-Dynamics Simulations of Large Molecules

 J Comput Phys 85 (2) 473-486 1989

Chandrasekhar I and Sasisekharan V

The Nomenclature and Conformational Analysis of Lipids and Lipid Analogs

Mol Cell Biochem 91 (1-2) 173-182 1989

     

Chandrasekhar I

Ph. D. Thesis: A Constraint Algorithm for Molecular Dynamics Simulation and an Analysis of Lipid Conformation

Research supervisor: V.  Sasisekharan.

Department: Molecular Biophysics Unit

Indian Institute of Science 1989

Abstract published in the IISC J 70 (6) 553-555 1990

Chandrasekhar I and Gaber B P

Stabilization of the Bio-Membrane by Small Molecules: Interaction of Trehalose with the Phospholipid Bilayer

J Biomol Struct Dyn 5 (6) 1163-1171 1988

Gaber B P, Chandrasekhar I and Pattabiraman N

The Interaction of Trehalose with the Phospholipid Bilayer: A Molecular Study

In Membranes, Macromolecules and Stability in the Dry State, ed Leopold A C, Cornell University Press, Ithaca, NY, 1986, pp 231-241

In Process

Oostenbrink C, Chandrasekhar I and van Gunsteren W F

The free energy of solvation of alkyl esters in aqueous and bilayer environments

ms in prep