CASTp: computed atlas of surface topography of proteins with structural and topographical mapping of functionally annotated residues

Cited by (1,000)

Items 801–900 of 1,000

1. Structural and Functional Analysis of the N-terminal Domain of the Streptococcus gordonii Adhesin Sgo0707
   Åsa Nylander, Gunnel Svensäter, Dilani Braziunas Senadheera, Dennis G. Cvitkovitch, Julia R. Davies, Karina Persson · 2013 · PLoS ONE
2. A Molecular Dynamics and Computational Study of Ligand Docking and Electron Transfer in Ferritins
   Vijaya Subramanian, Deborah G. Evans · 2012 · The Journal of Physical Chemistry B
3. Crystal structure analysis of EstA from Arthrobacter sp. Rue61a – an insight into catalytic promiscuity
   Ulrike Gabriella Wagner, Frank DiMaio, Stephan Kolkenbrock, Susanne Fetzner · 2014 · FEBS Letters
4. Functionalized hydroxyethylamine based peptide nanostructures as potential inhibitors of falcipain-3, an essential proteases of Plasmodium falciparum
   Brijesh Rathi, Anil Kumar Singh, Ram Kishan, Neelu Singh, N. Latha, S. Srinivasan, Kailash Chand Pandey, Hemandra Kumar Tiwari, Brajendra K. Singh · 2013 · Bioorganic & Medicinal Chemistry
5. LEC1-LIKE paralog transcription factor: how to survive extinction and fit in NF-Y protein complex
   Zoe Hilioti, Ioannis V. Ganopoulos, Ioannis Bossis, Athanasios S. Tsaftaris · 2014 · Gene
6. The active–inactive transition of human thymidylate synthase: Targeted molecular dynamics simulations
   Outi M. H. Salo‐Ahen, Rebecca C. Wade · 2011 · Proteins Structure Function and Bioinformatics
7. Structural Insights into Cellulolytic and Chitinolytic Enzymes Revealing Crucial Residues of Insect β-N-acetyl-D-hexosaminidase
   Tian Liu, Yong Gui Zhou, Lei Chen, Wei Chen, Lin Liu, Xu Shen, Wenqing Zhang, Jianzhen Zhang, Qing Kun Yang · 2012 · PLoS ONE
8. An integrated structure- and system-based framework to identify new targets of metabolites and known drugs
   Hammad Naveed, Umar F. Shahul Hameed, Déborah Harrus, William Bourguet, Stefan T. Arold, Xin Gao · 2015 · Bioinformatics
9. The crystal structure of archaeal serine hydroxymethyltransferase reveals idiosyncratic features likely required to withstand high temperatures
   Francesco Angelucci, Veronica Morea, Sebastiana Angelaccio, Fulvio Saccoccia, Roberto Contestabile, Andrea Ilari · 2014 · Proteins Structure Function and Bioinformatics
10. Structural Basis for the ATP-dependent Configuration of Adenylation Active Site in Bacillus subtilis o-Succinylbenzoyl-CoA Synthetase
    Yaozong Chen, Yueru Sun, Haigang Song, Zhihong Guo · 2015 · Journal of Biological Chemistry
11. The Critical Role Of VP1 In Forming The Necessary Cavities For Receptor-mediated Entry Of FMDV To The Host Cell
    Jahanshah Ashkani, David Jasper G. Rees · 2016 · Scientific Reports
12. Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins
    Andrew Moreno, John R. Froehlig, Sharrol T. Bachas, Drew A. Gunio, Teressa Alexander, Aaron Vanya, Herschel Wade · 2016 · Biochemistry
13. Ag-protein plasmonic architectures for surface plasmon-coupled emission enhancements and Fabry-Perot mode-coupled directional fluorescence emission
    Pradeep Kumar Badiya, Sai Gourang Patnaik, Venkatesh Srinivasan, Narendra Reddy, Sai Manohar Chelli, Raman Vedarajan, Noriyoshi Mastumi, Siva Kumar Belliraj, Sai Sathish Ramamurthy · 2017 · Chemical Physics Letters
14. Identification of a new alanine racemase in Salmonella Enteritidis and its contribution to pathogenesis
    Shilpa Ray, Susmita Das, Pritam Kumar Panda, Mrutyunjay Suar · 2018 · Gut Pathogens
15. Staphylopine and pseudopaline dehydrogenase from bacterial pathogens catalyze reversible reactions and produce stereospecific metallophores
    Jeffrey S. McFarlane, Jian Zhang, Sanshan Wang, Xiaoguang Lei, Graham R. Moran, Audrey L. Lamb · 2019 · Journal of Biological Chemistry
16. Crystal structure of arylamineN-acetyltransferases: insights into the mechanisms of action and substrate selectivity
    Xavier Kubiak, Julien Dairou, Jean‐Marie Dupret, Fernando Rodrigues‐Lima · 2013 · Expert Opinion on Drug Metabolism & Toxicology
17. Crystal structure of deglycosylated human EPDR1
    Yong Wei, Gilbert G. Privé · 2018 · Worldwide Protein Data Bank
18. Integrated Network Ethnopharmacology, Molecular Docking, and ADMET Analysis Strategy for Exploring the Anti-Breast Cancer Activity of Ayurvedic Botanicals Targeting the Progesterone Receptor
    Asma Mokashi, Neela Manish Bhatia · 2024 · BIO Integration
19. Speeding Up the Identification of Cystic Fibrosis Transmembrane Conductance Regulator-Targeted Drugs: An Approach Based on Bioinformatics Strategies and Surface Plasmon Resonance
    Marco Rusnati, Davide Sala, Alessandro Orro, Antonella Bugatti, Gabriele Trombetti, Elena Cichero, Chiara Urbinati, Margherita Di Somma, Enrico Millo, Luis J. V. Galietta et al. · 2018 · Molecules
20. Design of an allosterically modulated doxycycline and doxorubicin drug-binding protein
    Karin Schmidt, Bernd R. Gardill, Alina Kern, Peter Kirchweger, Michael Börsch, Yves A. Muller · 2018 · Proceedings of the National Academy of Sciences
21. Preparation, Characterization and In Vitro Biological Activities of New Diphenylsulphone Derived Schiff Base Ligands and Their Co(II) Complexes
    Kundalkesha D. Gaikwad, Panchsheela A. Ubale, Rahul Khobragade, Sachin A. Deodware, Pratibha C. Dhale, Mahadev R. Asabe, Rekha M. Ovhal, Pranav Singh, Prashant Vishwanath, Chandan Shivamallu et al. · 2022 · Molecules
22. Pyrene and its derivatives increase lung adverse effects by activating aryl hydrocarbon receptor transcription
    Mei Wang, Na Luo, Yanpeng Gao, Guiying Li, Taicheng An · 2024 · The Science of The Total Environment
23. Antidiabetic and antioxidant potentials of Pleurotus ostreatus -derived compounds: An in vitro and in silico approach
    Stephen Chukwubuikem Nnemolisa, Chukwudumebi Chidinma Chukwurah, S.C. Edeh, Rita Ngozi Aguchem, Christian Chiazor Chibuogwu, Emmanuel Chigozie Aham, Michael Chinedu Chukwu, M.O. Obiora, D.E. Anyebe, Innocent Uzochukwu Okagu · 2024 · Food Chemistry Advances
24. Analyzing a potential drug target N-myristoyltransferase of Plasmodium falciparum through in silico approaches
    U. Murty, Amit Kumar Banerjee, Neelima Arora · 2012 · Journal of Global Infectious Diseases
25. Molecular Dynamics Simulation on the Conformational Transition of the Mad2 Protein from the Open to the Closed State
    Chaoqun Li, Yanyan Zhu, Yan Wang, Guangju Chen · 2014 · International Journal of Molecular Sciences
26. Crystal structure of Staphylococcal dual specific inositol monophosphatase/NADP(H) phosphatase (SAS2203) delineates the molecular basis of substrate specificity
    Sudipta Bhattacharyya, Debajyoti Dutta, Baisakhee Saha, Ananta Kumar Ghosh, Amit Kumar Das · 2011 · Biochimie
27. Biological applications of classical electrostatics methods
    Wesley M. Botello‐Smith, Qin Cai, Ray Luo · 2014 · Journal of Theoretical and Computational Chemistry
28. Pharmacophore modeling and virtual screening studies to design potential COMT inhibitors as new leads
    Nidhi Jatana, Aditya Kumar Sharma, N. Latha · 2012 · Journal of Molecular Graphics and Modelling
29. Analysis of Spatial and Temporal Protein Expression in the Cerebral Cortex after Ischemia-Reperfusion Injury
    Yuan-Hao Chen, Yung Hsiao Chiang, Hsin‐I Ma · 2014 · Journal of Clinical Neurology
30. Structural insight into the substrate inhibition mechanism of NADP+-dependent succinic semialdehyde dehydrogenase from Streptococcus pyogenes
    Eun Hyuk Jang, Seong Ah Park, Young Min Chi, Ki Seog Lee · 2015 · Biochemical and Biophysical Research Communications
31. Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations
    Natércia F. Brás, Pedro Alexandrino Fernandes, Maria João Ramos, Steven D. Schwartz · 2017 · Chemistry - A European Journal
32. Identification and in silico characterization of a novel p.P208PfsX1 mutation in V-ATPase a3 subunit associated with autosomal recessive osteopetrosis in a Pakistani family
    Muhammad Ajmal, Asif Mir, Sughra Wahid, Chiea Chuen Khor, Jia Nee Foo, Saima Siddiqi, Mehran Kauser, Salman Akbar Malik, Muhammad Nasir · 2017 · BMC Medical Genetics
33. Structural characterization of free-state and product-stateMycobacterium tuberculosismethionyl-tRNA synthetase reveals an induced-fit ligand-recognition mechanism
    Wei Wang, Bo Qin, J.A. Wojdyla, Meitian Wang, Xiaopan Gao, Sheng Cui · 2018 · IUCrJ
34. Evolutionary Morphing of Tryptophan Synthase: Functional Mechanisms for the Enzymatic Channeling of Indole
    Jennifer R. Fleming, Michael Schupfner, Florian Büsch, Arnaud Baslé, Alexander Ehrmann, Reinhard Sterner, Olga M. Mayans · 2018 · Journal of Molecular Biology
35. Structure to function analysis with antigenic characterization of a hypothetical protein, HPAG1_0576 from Helicobacter pylori HPAG1
    Hanan Ashrafi, Muntequa Ishtiaq Siraji, Nazmir Nur Showva, Md. Mozammel Hossain, Tareq Hossan, Md. Ashraful Hasan, Abdullah Mohammad Shohael, Mohammad Mahfuz Ali Khan Shawan · 2019 · Bioinformation
36. Functional analysis and screening small molecules to RpfF protein in Xanthomonas oryzae involved in rice bacterial blight disease
    Mundla Srilatha, Naina Patyal, Madhu Sudhana Saddala · 2020 · Journal of Integrative Agriculture
37. Structural insights into the inhibition of bacterial RecA by naphthalene polysulfonated compounds
    Ziyuan Zhou, Qing Pan, Xinchen Lv, Jing Yuan, Yang Zhang, Mingxia Zhang, Ke Ming, Xiao-Mei Mo, Yongli Xie, Yingxia Liu et al. · 2020 · iScience
38. Polyketide synthases from poison hemlock (Conium maculatum L.)
    Hannu Hotti, Tuulikki Seppänen‐Laakso, Mikko Arvas, Teemu H. Teeri, Heiko Rischer · 2015 · FEBS Journal
39. Mechanism of isoproturon resistance in Phalaris minor: in silico design, synthesis and testing of some novel herbicides for regaining sensitivity
    Durg Vijay Singh, Kuruba Adeppa, Krishna Misra · 2011 · Journal of Molecular Modeling
40. Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations
    Elisângela ML Cohen, Karina Machado, Marcelo Cohen, Osmar Norberto de Souza · 2011 · BMC Genomics
41. Protein engineering of nirobenzene dioxygenase for enantioselective synthesis of chiral sulfoxides
    Janna Shainsky, Kalia Bernath-Levin, Sivan Isaschar-Ovdat, Fabian Glaser, Ayelet Fishman · 2013 · Protein Engineering Design and Selection
42. N-Substituted Thymine Derivatives as Mitochondrial Thymidine Kinase (TK-2) Inhibitors
    Ana Isabel Hernández, Olga Familiar, Ana Negri, Fátima Rodríguez‐Barrios, Federico Gago, Anna Karlsson, María‐José Camarasa, Jan M. Balzarini, María‐Jesús Pérez‐Pérez · 2006 · Journal of Medicinal Chemistry
43. Structural Analysis of the Phenol-Responsive Sensory Domain of the Transcription Activator PoxR
    Vinod Vikas Patil, Kwang‐Hyun Park, Seung‐Goo Lee, Eui‐Jeon Woo · 2016 · Structure
44. Radical-induced purine lesion formation is dependent on DNA helical topology
    Michael A. Terzidis, Andreea Prisecaru, Zara E. Molphy, Niall Barron, Antonio Randazzo, Elise E. Dumont, Marios G. Krokidis, Andrew Kellett, Antonio Monari · 2016 · Free Radical Research
45. The Open Form Inducer Approach for Structure-Based Drug Design
    D.K. Inaoka, Maiko Iida, T. Tabuchi, Teruki Honma, Nayoung Lee, Satoshi Hashimoto, Shigeru Matsuoka, Takefumi Kuranaga, Kazuhito Sato, T. Shiba et al. · 2016 · PLoS ONE
46. Molecular characterization, modeling, and docking analysis of late phytic acid biosynthesis pathway gene, inositol polyphosphate 6-/3-/5-kinase, a potential candidate for developing low phytate crops
    Mansi Punjabi, Navneeta Bharadvaja, Archana Sachdev, Veda Krishnan · 2018 · 3 Biotech
47. Analysis of substructural variation in families of enzymatic proteins with applications to protein function prediction
    Drew Bryant, Mark Moll, Brian Yuan Chen, Viacheslav Y. Fofanov, Lydia E. Kavraki · 2010 · BMC Bioinformatics
48. Altered architecture of substrate binding region defines the unique specificity of UDP‐GalNAc 4‐epimerases
    Veer S. Bhatt, Chu‐yueh Guo, Wanyi Guan, Guohui Zhao, Wen Yi, Zhi‐Jie Liu, Peng George Wang · 2011 · Protein Science
49. Natural polyphenols down-regulate universal stress protein in Mycobacterium tuberculosis: An in-silico approach
    M. Vijey Aanandhi, Debojit Bhattacherjee, P. Samuel Gideon George, Anirban Ray · 2014 · Journal of Advanced Pharmaceutical Technology amp Research
50. Comparative Study of Enzyme Activity and Heme Reactivity in Drosophila melanogaster and Homo sapiens Cystathionine β-Synthases
    Yang Su, Tomáš Majtán, Katherine M. Freeman, Rachel C. Linck, Sarah Ponter, Jan Peter Kraus, Judith N. Burstyn · 2012 · Biochemistry
51. Identification and Structure of an MHC Class I–Encoded Protein with the Potential to Present N-Myristoylated 4-mer Peptides to T Cells
    Yukie Yamamoto, Daisuke Morita, Yoko Shima, Akihiro Midorikawa, Tatsuaki Mizutani, Juri Suzuki, Naoki Mori, Takashi Shiina, Hidetoshi Inoko, Yoshimasa Tanaka et al. · 2019 · The Journal of Immunology
52. Mining for Ligandable Cavities in RNA
    Jingru Xie, Aaron T. Frank · 2021 · ACS Medicinal Chemistry Letters
53. Structural Characterization of a Novel Chlamydia pneumoniae Type III Secretion-Associated Protein, Cpn0803
    Chris B. Stone, Seiji N. Sugiman‐Marangos, David C. Bulir, Robert C. Clayden, Tiffany L. Leighton, Jerry W. Slootstra, Murray S. Junop, James B. Mahony · 2012 · PLoS ONE
54. Divergent Evolution of Ligand Binding in the o-Succinylbenzoate Synthase Family
    Denis Odokonyero, Ragumani Sugadev, Mariana S. Lopez, J.B. Bonanno, Nicole D. S. Ozerova, DaNae R. Woodard, Benjamin W. Machala, Subramanyam Swaminathan, Stephen Kevin Burley, Steven C. Almo et al. · 2013 · Biochemistry
55. Global and local molecular dynamics of a bacterial carboxylesterase provide insight into its catalytic mechanism
    Xiaozhen Yu, Sara C. Sigler, Delwar Hossain, Monika Wierdl, Steven R. Gwaltney, Philip M. Potter, Randy M. Wadkins · 2011 · Journal of Molecular Modeling
56. Crystal Structure of Bovine CD1b3 with Endogenously Bound Ligands
    Enrico Girardi, Jing Wang, Thien-Thi Mac, Cees Versluis, Veemal Bhowruth, Gurdyal Singh Besra, Albert J. R. Heck, Ildiko Van Rhijn, Dirk M. Zajonc · 2010 · The Journal of Immunology
57. Cordycepin an Adenosine Analogue Executes Anti Rotaviral Effect by Stimulating Induction of Type I Interferon
    Shampa Deb Chanda, Anindyajit Banerjee · 2015 · Journal of Virology & Antiviral Research
58. R521C and R521H mutations in FUS result in weak binding with Karyopherinβ2 leading to Amyotrophic lateral sclerosis: a molecular docking and dynamics study
    Rayapadi G. Swetha, Sudha Ramaiah, Anand Anbarasu · 2016 · Journal of Biomolecular Structure and Dynamics
59. Structural and Biochemical Studies Reveal a Putative FtsZ Recognition Site on the Z-ring Stabilizer ZapD
    HwaJung Choi, Kyung-Jin Min, Bunzo Mikami, Hye‐Jin Yoon, Hyung Ho Lee · 2016 · Molecules and Cells
60. Revealing the Roles of Subdomains in the Catalytic Behavior of Lipases/Acyltransferases Homologous to CpLIP2 through Rational Design of Chimeric Enzymes
    Anne-Hélène Jan, Éric Dubreucq, Maëva Subileau · 2017 · ChemBioChem
61. Virtual screening and drug repositioning as strategies for the discovery of new antifungal inhibitors of oxidosqualene cyclase
    Vitor Won‐Held Rabelo, Daiane de Jesus Viegas, Erline Machado Neves Tucci, Nelilma Correia Romeiro, Paula Alvarez Abreu · 2018 · The Journal of Steroid Biochemistry and Molecular Biology
62. SAMbinder: A Web Server for Predicting S-Adenosyl-L-Methionine Binding Residues of a Protein From Its Amino Acid Sequence
    Piyush Agrawal, Gaurav Mishra, Gajendra P. S. Raghava · 2020 · Frontiers in Pharmacology
63. On the mechanisms of bananin activity against severe acute respiratory syndrome coronavirus
    Zai Wang, Jiandong Huang, Kin‐Ling Wong, Peigang Wang, Hao‐Jie Zhang, Julian A. Tanner, Ottavia Spiga, Andrea Bernini, Bo‐Jian Zheng, Neri Niccolai · 2010 · FEBS Journal
64. Molecular docking uncovers TSPY binds more efficiently with eEF1A2 compared to eEF1A1
    Deepak Panwar, Leena Rawal, Sher Ali · 2014 · Journal of Biomolecular Structure and Dynamics
65. MATCHING OF STRUCTURAL MOTIFS USING HASHING ON RESIDUE LABELS AND GEOMETRIC FILTERING FOR PROTEIN FUNCTION PREDICTION
    Mark Moll, Lydia E. Kavraki · 2008 · IEEE Computational Systems Bioinformatics Conference (CSB)
66. Identification of p-Cresol as an Estrus-Specific Volatile in Buffalo Saliva: Comparative Docking Analysis of Buffalo OBP and β-Lactoglobulin with p-Cresol
    Kandasamy Karthikeyan, Paramasivan Manivannan, Durairaj Rajesh, Subramanian Muthukumar, Gangatharan Muralitharan, Mohammad Abdulkader Akbarsha, Govindaraju Archunan · 2014 · ZOOLOGICAL SCIENCE
67. Structures of the SEp22 dodecamer, a Dps-like protein fromSalmonella entericasubsp.entericaserovar Enteritidis
    Takanori Miyamoto, Yasuko Asahina, Shohei Miyazaki, H. Shimizu, Umeharu Ohto, Shuji Noguchi, Yoshinori Satow · 2010 · Acta Crystallographica Section F Structural Biology and Crystallization Communications
68. Solution structure and function of YndB, an AHSA1 protein fromBacillus subtilis
    Jaime L. Stark, Kelly Mercier, Geoffrey A. Mueller, Thomas Acton, Rong Xiao, Gaetano Thomas Montelione, Robert Powers · 2010 · Proteins Structure Function and Bioinformatics
69. Crystal structure of dibenzothiophene sulfone monooxygenase BdsA from Bacillus subtilis WU‐S2B
    Masahiko Okai, Woo Cheol Lee, Lijun Guan, Takashi Ohshiro, Yoshikazu Izumi, Masaru Tanokura · 2017 · Proteins Structure Function and Bioinformatics
70. Caligus rogercresseyi acetylcholinesterase types and variants: a potential marker for organophosphate resistance
    Celia Agusti-Ridaura, Michael Dondrup, Tor Einar Horsberg, Jong S. Leong, Ben F. Koop, Sandra Bravo, Julio Mendoza, Kiranpreet Kaur · 2018 · Parasites & Vectors
71. A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR
    Abdalkarim Tanina, Alexandre Wohlkönig, Sameh H. A. Soror, Marion Flipo, Baptiste Villemagne, Hugues Prevet, Benoit P. Deprez, Martin Moune, Hélène Perée, F. Meyer et al. · 2018 · Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics
72. Assessment of the properties of chitin deacetylases showing different enzymatic action patterns
    Diana Larisa Roman, Marin Roman, Håvard Sletta, Vasile Ostafe, Adriana Isvoran · 2019 · Journal of Molecular Graphics and Modelling
73. Next-Generation Noncompetitive Nanosystems Based on Gambogic Acid:In SilicoIdentification of Transferrin Receptor Binding Sites, Regulatory Shelf Stability, and Their Preliminary Safety in Healthy Rodents
    Meenakshi Arora, Raghu Ganugula, Navneet Kumar, Ginpreet Kaur, Jean‐Philippe Pellois, Prabha Garg, Majeti N. V. Ravi Kumar · 2019 · ACS Applied Bio Materials
74. Preparation and Refinement of Model Protein–Ligand Complexes
    Andrew J. W. Orry, Ruben A Abagyan · 2011 · Methods in molecular biology
75. Molecular Modeling Studies on the Human Neuropeptide S Receptor and Its Antagonists
    Diego Dal Ben, Ippolito Antonini, Michela Buccioni, Catia Lambertucci, Gabriella Marucci, Sauro Vittori, Rosaria Volpini, Gloria Cristalli · 2010 · ChemMedChem
76. Evolutionary approach to predicting the binding site residues of a protein from its primary sequence
    Yan Yuan Tseng, Wen‐Hsiung Li · 2011 · Proceedings of the National Academy of Sciences
77. Immunoinformatics-Based development of a Multi-Epitope vaccine candidate targeting coinfection by Klebsiella pneumoniae and Acinetobacter baumannii
    Gul Afshan, Namrah Yaseen, Syed Hamid Ali, Asad Ullah Khan · 2025 · BMC Infectious Diseases
78. Structure Based Annotation of Helicobacter pylori Strain 26695 Proteome
    Swati Singh, Praveen Kumar Guttula, Lalitha Guruprasad · 2014 · PLoS ONE
79. Aryl Hydrocarbon Receptor-Dependent and -Independent Pathways Mediate Curcumin Anti-Aging Effects
    Vanessa Brinkmann, Margherita Romeo, Lucie Larigot, Anne Hemmers, Lisa Tschage, Jennifer Kleinjohann, Alfonso Schiavi, Swantje Steinwachs, Charlotte Esser, Ralph Menzel et al. · 2022 · Antioxidants
80. In-silico and in-vitro studies on the efficacy of mangiferin against colorectal cancer
    Rohini Samadarsi, Linus Augustin, Chandan Kumar, Debjani Dutta · 2022 · BMC Chemistry
81. In Silico Investigation against Inhibitors of Alpha-Amylase Using Structure-based Screening, Molecular Docking, and Molecular Simulations Studies
    Fariya Khan, Altaf Ahmad Shah, Ajay Kumar, Salman Akhtar · 2024 · Cell Biochemistry and Biophysics
82. Exploration of newly synthesized transition metal(II) complexes for infectious diseases
    Binesh Kumar, Jai Devi, Amit Dubey, Manish Kumar · 2024 · Future Medicinal Chemistry
83. Structural and computational insights into a benzene sulfonamide derivative: Hirshfeld surface, energy framework, optical, NBO, electronic and biological properties
    N. Kanagathara, G. Dhanalakshmi, E. Mohanapriya, Palani Manikandan, Arasambattu K. Mohanakrishnan, V. Sabari, Dabora Vincy, Venkatesan Ragavendran, S. Aravindhan · 2025 · Journal of Molecular Structure
84. Hydrogen-bonding network in heme active site regulates the hydrolysis activity of myoglobin
    Jin Zeng, Yuan Zhao, Wei Li, Xiangshi Tan, Ge‐Bo Wen, Ying‐Wu Lin · 2014 · Journal of Molecular Catalysis B Enzymatic
85. Alkaloids from Psychotria Target Sirtuins: In Silico and In Vitro Interaction Studies
    Lionel Sacconnay, Lucie Ryckewaert, Carolina dos Santos Passos, Maria Guerra, Lucília Kato, Cecilia Alves de Oliveira, Amélia Teresinha Henriques, Pierre‐Alain Carrupt, Claudia Avello Simões‐Pires, Alessandra Nurisso · 2014 · Planta Medica
86. Structural Characterization, In Silico Studies and In Vitro Antibacterial Evaluation of a Furanoflavonoid from Karanj
    Anuma Singh, Iffat Jahan, Mrinal Sharma, Latha Rangan, Alika K. Khare, Aditya Narayan Panda · 2016 · Planta Medica Letters
87. Phylogenetic and Structural Analysis of Polyketide Synthases in Aspergilli
    Preetida J. Bhetariya, Madhvi Prajapati, Asani Bhaduri, Rahul Shubhra Mandal, Anupam Varma, Taruna Madan, Yogendra Prakash Singh, P. Usha Sarma · 2016 · Evolutionary Bioinformatics
88. Crystal structure of EstSRT1, a family VIII carboxylesterase displaying hydrolytic activity toward oxyimino cephalosporins
    Sun‐Shin Cha, Young Jun An · 2016 · Biochemical and Biophysical Research Communications
89. Identification of New Lead Molecules Against UBE2NL Enzyme for Cancer Therapy
    Vishwanath Ramatenki, Ramakrishna Dumpati, Rajender Vadija, Santhiprada Vellanki, Sarita Rajender Potlapally, Rohini Rondla, Uma Vuruputuri · 2017 · Applied Biochemistry and Biotechnology
90. A glimpse into the specialization history of the lipases/acyltransferases family of CpLIP2
    Anne-Hélène Jan, Éric Dubreucq, Jullien Drone, Maëva Subileau · 2017 · Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics
91. Three dimensional structure prediction of panomycocin, a novel Exo-β-1,3-glucanase isolated from Wickerhamomyces anomalus NCYC 434 and the computational site-directed mutagenesis studies to enhance its thermal stability for therapeutic applications
    Muhammed Tılahun Muhammed, Çağdaş Devrim Son, Fatih İzgü · 2019 · Computational Biology and Chemistry
92. Molecular docking and pharmacokinetic evaluation of natural compounds as targeted inhibitors against Crz1 protein in Rhizoctonia solani
    Arshi Malik, Sarah Afaq, Basiouny El-Gamal, Mohamed E. Abd Ellatif, Waleed N Hassan, Ayed A. Dera, Rana Noor, Mohammed Tarique · 2019 · Bioinformation
93. Identification of Drug and Vaccine Target in Mycobacterium leprae: A Reverse Vaccinology Approach
    Ekta Gupta, Shradheya R. R. Gupta, Ravi Ranjan Kumar Niraj · 2019 · International Journal of Peptide Research and Therapeutics
94. Antinociceptive and sedative activity of Vernonia patula and predictive interactions of its phenolic compounds with the cannabinoid type 1 receptor
    Md Afjalus Siraj, Md. Sariful Islam Howlader, Md Sohanur Rahaman, Jamil A. Shilpi, Véronique Seidel · 2020 · Phytotherapy Research
95. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems
    Dmitrii M. Nikolaev, Madushanka Manathunga, Yoelvis Orozco‐Gonzalez, Andrey A. Shtyrov, Yansel Omar Guerrero Martínez, Samer Gozem, Mikhail N. Ryazantsev, Kaline Coutinho, Sylvio Canuto, Massimo Olivucci · 2021 · Journal of Chemical Theory and Computation
96. Predicting conserved protein motifs with Sub-HMMs
    Kevin Horan, Christian Robert Shelton, Thomas Girke · 2010 · BMC Bioinformatics
97. Domain replacement to elucidate the role of B domain in CGTase thermostability and activity
    Poh Hong Goh, Rosli Md Illias, Kian Mau Goh · 2012 · Process Biochemistry
98. Structure of a Specialized Acyl Carrier Protein Essential for Lipid A Biosynthesis with Very Long-Chain Fatty Acids in Open and Closed Conformations
    Theresa A. Ramelot, Paolo Rossi, F. Forouhar, Hsiau‐Wei Lee, Yunhuang Yang, Shuisong Ni, Sarah Unser, Scott Lew, J. Seetharaman, Rong Xiao et al. · 2012 · Biochemistry
99. Volumetric properties underlying ligand binding in a monomeric hemoglobin: A high-pressure NMR study
    Mariano Dellarole, Christian Roumestand, Catherine Ann Royer, Juliette T. J. Lecomte · 2013 · Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics
100. Enhancement of the enzymatic activity of Escherichia coli acetyl esterase by random mutagenesis
     Ryuichi Kobayashi, Nobutaka Hirano, Shigenori Kanaya, Isao Saito, Mitsuru Haruki · 2010 · Journal of Molecular Catalysis B Enzymatic