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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 106, 2008 - Issue 19
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Research Article

Structural and energetic properties of α-amino acids: a first principles density functional study

Shyam Kishor Department of Chemistry, J.V. (PG) College, Baraut, India
,
Suman Dhayal High Pressure Physics Divison, Bhabha Atomic Research Centre, Mumbai, India
,
Manjula Mathur Molecular Biology Division, Bhabha Atomic Research Centre, Mumbai, India
&
Lavanya M. Ramaniah High Pressure Physics Divison, Bhabha Atomic Research Centre, Mumbai, IndiaCorrespondence[email protected]
Pages 2289-2300 | Received 10 Mar 2008, Accepted 18 Aug 2008, Published online: 20 Nov 2008

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Vaijinath A. Verma, Venkat M. Shinde, Anand R. Saundane, Rajkumar S. Meti & Dushyanth R. Vennapu. (2023) Design, Synthesis of Some Innovative Indolo[3,2-c]Isoquinoline-5-One Analogs and Associated Bioactivities, Pharmacophore, Molecular Docking, MEP, and Conceptual DFT Studies. Polycyclic Aromatic Compounds 43:9, pages 8408-8425.
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Kevin M. Conley, M. A. Whitehead & Theo G. M. van de Ven. (2019) Linear growth of self-assembled alternating oligopeptide nanotubes with self-locking building blocks. Molecular Simulation 45:7, pages 549-555.
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Lavanya M. Ramaniah, C. Kamal, Rohidas J. Kshirsagar, Aparna Chakrabarti & Arup Banerjee. (2013) How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids. Molecular Physics 111:20, pages 3067-3076.
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Lavanya M. Ramaniah, Aparna Chakrabarti, R.J. Kshirsagar, C. Kamal & Arup Banerjee. (2011) Density functional study of α-amino acids: structural, energetic and vibrational properties. Molecular Physics 109:6, pages 875-892.
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Articles from other publishers (13)

Xiaojuan Hu, Maja-Olivia Lenz-Himmer & Carsten Baldauf. (2022) Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 9:1.
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V. B. Motalov, M. A. Korobov, A. M. Dunaev, V. V. Dunaeva & L. S. Kudin. (2021) Vapor Pressure and Thermodynamics of L-Tryptophan Sublimation. Russian Journal of General Chemistry 91:10, pages 1938-1945.
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M. Shahamirian & S.M. Azami. (2021) Strong intramolecular hydrogen bonding in confined amino acids. Journal of Molecular Graphics and Modelling 106, pages 107913.
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Matti Ropo, Markus Schneider, Carsten Baldauf & Volker Blum. (2016) First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3:1.
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Rodolfo O. Esquivel, Moyocoyani Molina-Espíritu, Sheila López-Rosa, Catalina Soriano-Correa, Carolina Barrientos-Salcedo, Miroslav Kohout & Jesús S. Dehesa. (2015) Predominant Information Quality Scheme for the Essential Amino Acids: An Information-Theoretical Analysis. ChemPhysChem 16:12, pages 2571-2581.
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Vipin Kumar, Shyam Kishor & Lavanya M. Ramaniah. (2014) First-principles DFT study of cyclic and acyclic nucleoside phosphonates. Structural Chemistry 25:6, pages 1725-1732.
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V. Vizcaino, J.-C. Poully, J.-Y. Chesnel, A. Domaracka, S. Maclot, A. Méry, J. Rangama, P. Rousseau, L. Adoui & B.A. Huber. (2014) Stability of multiply-charged biomolecular clusters formed upon interaction with low-energy highly charged ions. International Journal of Mass Spectrometry 365-366, pages 181-186.
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Vipin Kumar, Shyam Kishor & Lavanya M. Ramaniah. (2013) First-principles DFT study of some acyclic nucleoside analogues (anti-herpes drugs). Medicinal Chemistry Research 22:12, pages 5990-6001.
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Vipin Kumar, Shyam Kishor & Lavanya M. Ramaniah. (2013) Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach. Journal of Molecular Modeling 19:8, pages 3175-3186.
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Vipin Kumar, Shyam Kishor & Lavanya M. Ramaniah. (2012) Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach. Journal of Molecular Modeling 18:8, pages 3969-3980.
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Alexander Heck, P. Benjamin Woiczikowski, Tomáš Kubař, Bernd Giese, Marcus Elstner & Thomas B. Steinbrecher. (2012) Charge Transfer in Model Peptides: Obtaining Marcus Parameters from Molecular Simulation. The Journal of Physical Chemistry B 116:7, pages 2284-2293.
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Zahra Aliakbar Tehrani, Elham Tavasoli & Alireza Fattahi. (2010) Conformational behavior and potential energy profile of gaseous histidine. Journal of Molecular Structure: THEOCHEM 960:1-3, pages 73-85.
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Supaporn Dokmaisrijan, Vannajan Sanghiran Lee & Piyarat Nimmanpipug. (2010) The gas phase conformers and vibrational spectra of valine, leucine and isoleucine: An ab initio study. Journal of Molecular Structure: THEOCHEM 953:1-3, pages 28-38.
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