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| 1 | Active learning for accelerated design of layered materials显示文摘Hetero-structures made from vertically stacked monolayers of transition metal dichalcogenides hold great potential for optoelectronic and thermoelectric devices.Discovery of the optimal layered material for specific applications necessitates the estimation of key material properties,such as electronic band structure and thermal transport coefficients.However,screening of material properties via brute force ab initio calculations of the entire material structure space exceeds the limits of current computing resources.Moreover,the functional dependence of material properties on the structures is often complicated,making simplistic statistical procedures for prediction difficult to employ without large amounts of data collection.Here,we present a Gaussian process regression model,which predicts material properties of an input hetero-structure,as well as an active learning model based on Bayesian optimization,which can efficiently discover the optimal hetero-structure using a minimal number of ab initio calculations.The electronic band gap,conduction/valence band dispersions,and thermoelectric performance are used as representative material properties for prediction and optimization.The Materials Project platform is used for electronic structure computation,while the BoltzTraP code is used to compute thermoelectric properties.Bayesian optimization is shown to significantly reduce the computational cost of discovering the optimal structure when compared with finding an optimal structure by building a regression model to predict material properties.The models can be used for predictions with respect to any material property and our software,including data preparation code based on the Python Materials Genomics(PyMatGen)library as well as python-based machine learning code,is available open source. | Lindsay Bassman Pankaj Rajak Rajiv K.Kalia Aiichiro Nakano Fei Sha Jifeng Sun David J.Singh Muratahan Aykol Patrick Huck Kristin Persson Priya Vashishta | 2018 | npj Computational Materials2018，，1： | 10 |
| 2 | Petrographic characteristics and paleoenvironmental history of Eocene lignites of Cambay basin, Western India显示文摘 | Prakash K. Singh Vijay K. Singh M. P. Singh P. K. Rajak | 2017 | International Journal of Coal Science & Technology2017，4，3： | 5 |
| 3 | Study on Passive Immunity:time of Vaccination in Kids Born to Goats Vaccinated Against Peste des petits ruminants显示文摘In this study,the decay of maternal peste des petits ruminants virus(PPRV) antibodies in kids born to goats vaccinated with Asian lineage IV PPR vaccine and the efficacy of passive immunity against PPRV was assessed to determine the appropriate period for vaccination in kids.Serum samples collected from kids born to vaccinated,unvaccinated and infected goats at different time intervals were tested by PPR competitive ELISA and serum neutralization test(SNT).Maternal antibodies in kids were detectable up to 6 months with a decline trend from the third month onwards and receded below the protective level by the fourth month.The kid with an SN titre of 1:8 at the time of immunization showed significant PPRV specific antibody response(percentage inhibition of 76;SN titers >1:16),when tested on 21 day post-vaccination and was completely protected from infection upon virulent PPRV challenge.Similarly,the kid with 1:8 SN titers was completely protected from PPR infection on active challenge.Therefore,PPR vaccination is recommended in kids,aged 4 months and born to immunized or exposed goats.This could be a suitable period to avoid window of susceptibility in kids to PPRV and the effort to eliminate PPR infection from susceptible populations. | Vinayagamurthy Balamurugan Arnab Sen Gnanavel Venkatesan Kaushal Kishor Rajak Veerakyathappa Bhanuprakash Raj Kumar Singh | 2012 | Virologica Sinica2012，27，4： | 5 |
| 4 | Vitamins and non-alcoholic fatty liver disease: A molecular insight显示文摘The incidence of non-alcoholic fatty liver disease(NAFLD)is rising rapidly across the globe.NAFLD pathogenesis is largely driven by an imbalance in hepatic energy metabolism,and at present,there is no approved drug for its treatment.The liver plays a crucial role in micronutrient metabolism,and deregulation of this micronutrient metabolism may contribute to the pathogenesis of NAFLD.Vitamins regulate several enzymatic processes in the liver,and derangement in vitamin metabolism is believed to play a critical role in NAFLD progression.The anti-oxidant activities of vitamins C and E have been attributed to mitigate hepatocyte injury,and alterations in the serum levels of vitamin D,vitamin B12 and folate have shown a strong correlation with NAFLD severity.This review aims to highlight the role of these vitamins,which represent promising therapeutic targets for the management of NAFLD. | Sana Raza Archana Tewari Sangam Rajak Rohit A.Sinha | 2021 | Liver Research2021，5，2： | 4 |
| 5 | Geochemistry of Kasnau-Matasukh lignites, Nagaur Basin, Rajasthan (India)显示文摘 | Prakash K. Singh Pramod K. Rajak ramod K. Rajak Vijay K. Singh Amiya S. Naik | 2016 | International Journal of Coal Science & Technology2016，3，2： | 4 |
| 6 | Ebola virus disease: past, present and future显示文摘Ebola virus disease is one of the most deadly ailments known to mankind due to its high mortality rate(up to 90%) accompanying with the disease. Ebola haemorrhagic fever(EHF) is an infectious disease of animal that can be transmitted to both human and non-human primates. The first epidemic of EHF occurred in 1976 in the Democratic Republic of the Congo. The incubation period of ebola is less than 21 days. Ebola virus infections are depicted by immune suppression and a systemic inflammatory response that leads to damage of the vascular, coagulation and immune systems, causing multi-organ failure and shock. Five genetically distinct members of the Filoviridae family responsible for EHF are as follows: Zaire ebolavirus, Sudan ebolavirus, C?te d'Ivoire ebolavirus, Bundibugyo ebolavirus and Reston ebolavirus. The ongoing 2014 West Africa ebola epidemic has been considered as the most serious panic in the medical field with respect to both the number of human cases and death toll. The natural host for ebola virus is unknown, thus it is not possible to carry out programs to regulate or abolish virus from transmission to people. The ebola virus infection provides little chance to develop acquired immunity causing rapid progression of the disease. It is pertinent to mention that at present, there is no antiviral therapy or vaccine that is helpful against ebola virus infection in humans. The impediment of EHF necessitates much better understanding of the epidemiology of the disease, particularly the role of wildlife, as well as bats, in the spread of ebola virus to humans. | Harish Rajak Deepak Kumar Jain Avineesh Singh Ajay Kumar Sharma Anshuman Dixit | 2015 | Asian Pacific Journal of Tropical Biomedicine2015，5，5： | 4 |
| 7 | Pharmacological and biomedical properties of sea anemones Paracondactylis indicus,Paracondactylis sinensis,Heteractis magnifica and Stichodactyla haddoni from East coast of India显示文摘Objective:To explore the biomedical and pharmacological activity of Paracondactylis indicus (P.indicus).Paracondactylis sinensis(P.sinensis).Heteraclis magnified(H.magnified) and Stichadactyla haddoni(S.haddoni).Methods:The live sea anemones were kept inside the glass howl along with some amount of distilled water in an ice container for 15 min.During stress Condition,nemalocysts released from the tentacles were collected and centrifuged al 5 000 rpm for 15 min.The supernatant were collected ill separate cleaned beakers for lyophilisation.Results: The protein content of crude extracts was 15.2.28.7.18.2 and 35.4μg/mL.In hemolytic assay,the P.indicus was sensitive(16.842 HT/mg) on chicken blood but P.sinensis was less sensitive(1.114 HT/mg) on chicken and goal blood.Whereas H.magnified and S.haddoni showed hemolysis (0.879.0.903 HT/mg and 56.263.0.451 HT/mg) in chicken and goat blood.In antimicrobial assay, the methanol extract of P.indicus showed maximum inhibition zone of 9.7 mm against S.typhii and P.sinensis showed 9.8 mm against K.pneumonia in methanol and ethanol extracts.Whereas the H.magnified and S.haddoni showed maximum of 10 mm against S.typhii.K.pneumonia in methanol and ethanol extracts.Conclusions:The high toxic sea anemones may also contain some biologically active agents which has haemolytic,analgesic and anti-infilamatory activity. | Bragadeeswaran Subramanian Thangaraj Sangappellai Rajiv Chandra Rajak Balaji Diraviam | 2011 | Asian Pacific Journal of Tropical Medicine2011，4，9： | 4 |
| 8 | Multiobjective genetic training and uncertainty quantification of reactive force fields显示文摘The ReaxFF reactive force-field approach has significantly extended the applicability of reactive molecular dynamics simulations to a wide range of material properties and processes.ReaxFF parameters are commonly trained to fit a predefined set of quantummechanical data,but it remains uncertain how accurately the quantities of interest are described when applied to complex chemical reactions.Here,we present a dynamic approach based on multiobjective genetic algorithm for the training of ReaxFF parameters and uncertainty quantification of simulated quantities of interest.ReaxFF parameters are trained by directly fitting reactive molecular dynamics trajectories against quantum molecular dynamics trajectories on the fly,where the Pareto optimal front for the multiple quantities of interest provides an ensemble of ReaxFF models for uncertainty quantification.Our in situ multiobjective genetic algorithm workflow achieves scalability by eliminating the file I/O bottleneck using interprocess communications.The in situ multiobjective genetic algorithm workflow has been applied to high-temperature sulfidation of MoO_(3) by H_(2)S precursor,which is an essential reaction step for chemical vapor deposition synthesis of MoS_(2) layers.Our work suggests a new reactive molecular dynamics simulation approach for far-from-equilibrium chemical processes,which quantitatively reproduces quantum molecular dynamics simulations while providing error bars. | Ankit Mishra Sungwook Hong Pankaj Rajak Chunyang Sheng Ken-ichi Nomura Rajiv K.Kalia Aiichiro Nakano Priya Vashishta | 2018 | npj Computational Materials2018，，1： | 3 |
| 9 | Garden rue inhibits the arachidonic acid pathway, scavenges free radicals, and elevates FRAP: role in inflammation显示文摘AIM:In the present study,the anti-inflammatory and antioxidant activities of the methanol extract of Ruta graveolens leaves(RG-M) were evaluated using various in vivo and in vitro models.METHOD:For anti-inflammatory activity,RG-M was administered by the oral route(p.o.) in a carrageenan–induced paw edema model,and by the intraperitoneal route(i.p.) in an exudative inflammation model.In vitro inhibition of cyclooxygenase and lipoxygenase enzymes was evaluated.In vitro antioxidant activity was also examined.Endogenous antioxidant status was further evaluated by ferric reducing ability of plasma model.RESULTS:RG-M showed maximum inhibition of carrageenan-induced edema(100 mg·kg-1–33.36%; 200 mg·kg-1–45.32% and 400 mg·kg-1–56.28%).In the exudative inflammation model,a significant reduction in leukocyte migration(200 mg·kg-1–54.75% and 400 mg·kg-1–77.97%) and protein exudation(200 mg·kg-1–31.14% and 400 mg·kg-1–49.91%) were observed.RG-M also exhibited inhibition of COX–1(IC50 182.27 μg·mL-1) and COX–2(IC50 190.16 μg·mL-1) as well as 5–LOX(IC50 215.71 μg·mL-1).Antioxidant activity was significant with improved endogenous antioxidant status.CONCLUSION:The results demonstrated the anti-inflammatory and antioxidant activity of RG-M with potent inhibitory effects on the arachidonic acid pathways. | Manjir Sarma Kataki Bibhuti B Kakoti Biman Bhuyan Ananya Rajkumari Prakash Rajak | 2014 | Chinese Journal of Natural Medicines2014，12，3： | 3 |
| 10 | Understanding the paleomires of Eocene lignites of Kachchh Basin, Gujarat (Western India): petrological implications显示文摘 | Prakash K. Singh Vijay K. Singh M. P. Singh P. K. Rajak | 2017 | International Journal of Coal Science & Technology2017，4，2： | 3 |
| 11 | A study on assessment of hydrocarbon potential of the lignite deposits of Saurashtra basin, Gujarat (Western India)显示文摘 | Prakash K. Singh V. K. Singh P. K. Rajak Neeraj Mathur | 2017 | International Journal of Coal Science & Technology2017，4，4： | 2 |
| 12 | Synthesis and regulation of ex-tracellular keratinase in three fungi isolated from the grounds of ge-latin factory, Jabalpur, India 显示文摘 | Malviya H K Rajak R C Hasija S K | 1992 | Mycopathologia1992，120，： | 1 |
| 13 | Diease detec tion in mustard crop using EO-1 hyperion satellite da- ta显示文摘 | Dutta S Bhattacharya B K Rajak D R | 2006 | Journal of the Indian Society of Remote Sens- ing2006，34，3： | 1 |
| 14 | Percutaneous treatment of liver abscesses: needle aspiration versus catheter drainage显示文摘 | Rajak CL Gupta S Jain S etal | 1998 | AJR Am J Roentgenol1998，170，4： | 1 |
| 15 | Synthesis and regulation of extracellular keratinase in three fungi isolated from the grounds of a gelatin factory, Jabalpur, India显示文摘 | H. K. Malviya R. C. Rajak S. K. Hasija | 1992 | Mycopathologia1992，，1： | 1 |
| 16 | Prediction of internal defects in plane strain rolling显示文摘 | RAJAK S A REDDY N V | 2005 | Journal of Materials Processing Technology2005，159，： | 1 |
| 17 | Design, synthesis and biological evaluation of some novel benzimidazole derivatives for their potential anticonvulsant activity显示文摘 | Jain P Sharma PK Rajak H Pawar RS Patil UK Singour PK | 2010 | Arch Pharm Res2010，33，7： | 1 |
| 18 | Studies on insect pests on urd bean (Vigna mungo)显示文摘 | Umesh Chandra Rajak D C | 2004 | Annals of Plant Protection Sciences2004，12，1： | 1 |
| 19 | Percutaneous treatment of liver abscesses : needle aspiration versus catheter drain- age显示文摘 | Rajak C L Gupta S Jain S | 1998 | Am J Roentgenol1998，170，： | 1 |
| 20 | Bipolar hemiarthroplasty for intracapsular femoral neck fractures in elderly patients显示文摘 | Rajak M K Jha R Kumar P | 2013 | J Orthop Surg(HongKong)2013，21，3： | 1 |
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