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  1. 1.   Computational investigation of natural compounds as potential main protease (Mpro) inhibitors for SARS-CoV-2 virus
  2. Patel,Chiragkumar; Jani, Siddhi P; Prasanth Kumar, Sivakumar; Modi, Krunal M; Kumar, Yogesh
  3. Computers in Biology and Medicine. 2022, Nov 18; 151(Pt A): 106318.
  1. 2.   Metabolic Profile, Biotransformation, Docking Studies and Molecular Dynamics Simulations of Bioactive Compounds Secreted by CG3 Strain
  2. Messaoudi, Omar; Sudarman, Enge; Patel,Chiragkumar; Bendahou, Mourad; Wink, Joachim
  3. Antibiotics (Basel, Switzerland). 2022, May 13; 11(5):
  1. 3.   Evolution of Thyroglobulin Loop Kinetics in EpCAM
  2. Chen, Serena H.; Bell,David
  3. LIFE-BASEL. 2021, Sep 03; 11(9):
  1. 4.   What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models
  2. Suarez Alvarez,Ernesto; Wiewiora, Rafal P.; Wehmeyer, Chris; Noe, Frank; Chodera, John D.; Zuckerman, Daniel M.
  3. Journal of chemical theory and computation. 2021, May 11; 17(5): 3119-3133.
  1. 5.   Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer's Disease, Parkinson's Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis
  2. Nguyen, Phuong H.; Ramamoorthy, Ayyalusamy; Sahoo, Bikash R.; Zheng, Jie; Faller, Peter; Straub, John E.; Dominguez, Laura; Shea, Joan-Emma; Dokholyan, Nikolay; De Simone, Alfonso; Ma, Buyong; Nussinov,Ruth; Najafi, Saeed; Ngo, Son Tung; Loquet, Antoine; Chiricotto, Mara; Ganguly, Pritam; McCarty, James; Li, Mai Suan; Hall, Carol; Wang, Yiming; Miller, Yifat; Melchionna, Simone; Habenstein, Birgit; Timr, Stepan; Chen, Jiaxing; Hnath, Brianna; Strodel, Birgit; Kayed, Rakez; Lesne, Sylvain; Wei, Guanghong; Sterpone, Fabio; Doig, Andrew J.; Derreumaux, Philippe
  3. Chemical Reviews. 2021, Feb 24; 121(4): 2545-2647.
  1. 6.   Anionic Lipids Impact RAS-Binding Site Accessibility and Membrane Binding Affinity of CRAF RBD-CRD
  2. Travers, Timothy; López, Cesar A; Agamasu, Constance; Hettige, Jeevapani J; Messing,Simon; García, Angel E; Stephen, Andrew G; Gnanakaran, S
  3. Biophysical journal. 2020, AUG 4; 119(3): 525-538.
  1. 7.   A terminal alpha 3-galactose modification regulates an E3 ubiquitin ligase subunit in Toxoplasma gondii
  2. Mandalasi, Msano; Kim, Hyun W.; Thieker, David; Sheikh, M. Osman; Gas-Pascual, Elisabet; Rahman,Kazi; Zhao, Peng; Daniel, Nitin G.; van der Wel, Hanke; Ichikawa, H. Travis; Glushka, John N.; Wells, Lance; Woods, Robert J.; Wood, Zachary A.; West, Christopher M.
  3. JOURNAL OF BIOLOGICAL CHEMISTRY. 2020, JUL 3; 295(27): 9223-9243.
  1. 8.   Modeling ligand docking to RNA in the design of RNA-based nanostructures
  2. Kasprzak,Wojciech; Ahmed, Nour Ali; Shapiro,Bruce
  3. Current opinion in biotechnology. 2020, JUN; 63: 16-25.
  1. 9.   Molecular dynamics based improvement of the solubilizing self-cleavable tag Zbasic-?I-CM application in the preparation of recombinant proteins in Escherichia coli
  2. Luo, Han; Hu, Lifu; Ma,Buyong; Zhao, Meiqi; Luo, Manyu; Deng, Qing; Deng, Shaorong; Ye, Hao; Lin, Tong; Chen, Junsheng; Wang, Tao; Zhu, Jianwei; Lu, Huili
  3. Biochemical and biophysical research communications. 2019, MAY 28; 513(2): 412-418.
  1. 10.   Raf-1 Cysteine-Rich Domain Increases the Affinity of K-Ras/Raf at the Membrane, Promoting MAPK Signaling
  2. Li, Shuai; Jang, Hyunbum; Zhang, Jian; Nussinov, Ruth
  3. Structure . 2018, Mar 6; 26(3): 513-+.
  1. 11.   A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution
  2. Shelley, Mee Y.; SeIvan, Myvizhi Esai; Zhao, Jun; Babin, Volodymyr; Liao, Chenyi; Li, Jianing; Shelley, John C.
  3. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2017, Aug; 13(8): 3881-3897.
  1. 12.   Familial Mutations May Switch Conformational Preferences in alpha-Synuclein Fibrils
  2. Xu, Liang; Ma, Buyong; Nussinov, Ruth; Thompson, Damien
  3. ACS CHEMICAL NEUROSCIENCE. 2017, Apr 19; 8(4):
  1. 13.   Protocols for Molecular Dynamics Simulations of RNA Nanostructures.
  2. Kim, Taejin; Kasprzak, Wojciech; Shapiro, Bruce
  3. Methods in molecular biology (Clifton, N.J.). 2017 1632: 33-64.
  1. 14.   Amylin-Abeta oligomers at atomic resolution using molecular dynamics simulations: a link between Type 2 diabetes and Alzheimer's disease
  2. Baram, M.; Atsmon-Raz, Y.; Ma, B.; Nussinov, R.; Miller, Y.
  3. Physical chemistry chemical physics : PCCP. 2016, 28-Jan; 18(4): 2330-8.
  1. 15.   Dynamic conformational changes in the rhesus TRIM5alpha dimer dictate the potency of HIV-1 restriction
  2. Lamichhane, R.; Mukherjee, S.; Smolin, N.; Pauszek, R. F., 3rd; Bradley, M.; Sastri, J.; Robia, S. L.; Millar, D.; Campbell, E. M.
  3. Virology. 2016, Jan; 500: 161-168.
  1. 16.   Symmetry-Based Self-assembled Nanotubes Constructed Using Native Protein Structures: The Key Role of Flexible Linkers
  2. Buch, I.; Tsai, C. J.; Wolfson, H. J.; Nussinov, R.
  3. Protein and Peptide Letters. 2011, Apr; 18(4): 362-372.
  1. 17.   Molecular-Level Examination of Cu2+ Binding Structure for Amyloid Fibrils of 40-Residue Alzheimer's beta by Solid-State NMR Spectroscopy
  2. Parthasarathy, S.; Long, F.; Miller, Y.; Xiao, Y. L.; McElheny, D.; Thurber, K.; Ma, B. Y.; Nussinov, R.; Ishii, Y.
  3. Journal of the American Chemical Society. 2011, Mar; 133(10): 3390-3400.
  1. 18.   Understanding the effects of carbocyclic sugars constrained to north and south conformations on RNA nanodesign
  2. Kim, T.; Barchi, J. J.; Marquez, V. E.; Shapiro, B. A.
  3. Journal of Molecular Graphics & Modelling. 2011, Feb; 29(5): 624-634.
  1. 19.   Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology
  2. Gonzalez-Nilo, F. G.-N. F.; Perez-Acle, T.; Guinez-Molinos, S.; Geraldo, D. A.; Sandoval, C.; Yevenes, A.; Santos, L. S.; Laurie, V. F.; Mendoza, H.; Cachau, R. E.
  3. Biological Research. 2011 44(1): 43-51.
  1. 20.   Polymorphism in Alzheimer A beta Amyloid Organization Reflects Conformational Selection in a Rugged Energy Landscape
  2. Miller, Y.; Ma, B.; Nussinov, R.
  3. Chemical Reviews. 2010, Aug; 110(8): 4820-4838.
  1. 21.   Conformational coupling, bridge helix dynamics and active site dehydration in catalysis by RNA polymerase
  2. Seibold, S. A.; Singh, B. N.; Zhang, C. F.; Kireeva, M.; Domecq, C.; Bouchard, A.; Nazione, A. M.; Feig, M.; Cukier, R. I.; Coulombe, B.; Kashlev, M.; Hampsey, M.; Burton, Z. F.
  3. Biochimica Et Biophysica Acta-Gene Regulatory Mechanisms. 2010, Aug; 1799(8): 575-587.
  1. 22.   Atomic-Scale Simulations Confirm that Soluble beta-Sheet-Rich Peptide Self-Assemblies Provide Amyloid Mimics Presenting Similar Conformational Properties
  2. Yu, X.; Wang, J. D.; Yang, J. C.; Wang, Q. M.; Cheng, S. Z. D.; Nussinov, R.; Zheng, J.
  3. Biophysical Journal. 2010, Jan; 98(1): 27-36.
  1. 23.   The Early Years of Retroviral Protease Crystal Structures
  2. Miller, M.
  3. Biopolymers. 2010 94(4): 521-529.
  1. 24.   Synthesis and conformational analysis of locked carbocyclic analogues of 1,3-diazepinone riboside, a high-affinity cytidine deaminase inhibitor
  2. Ludek, O. R.; Schroeder, G. K.; Liao, C.; Russ, P. L.; Wolfenden, R.; Marquez, V. E.
  3. Journal of Organic Chemistry. 2009, Aug 21; 74(16): 6212-23.
  1. 25.   Computational Validation of Protein Nanotubes
  2. Buch, I.; Brooks, B. R.; Wolfson, H. J.; Nussinov, R.
  3. Nano Letters. 2009 9(3): 1096-1102.
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