Simple quantitative tests to validate sampling from thermodynamic ensembles

It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow sensitive determination of whether a de- sired thermodynamic ensemble is properly sampled. We demonstrate the utility of these tests for model systems and for molecular dynamics simulations in a range of situations, includ- ing constant volume and constant pressure simulations, and describe an implementation of the tests designed for end users.Comment: 48 pages, 4 figure

Enhanced sampling in molecular dynamics using metadynamics, replica-exchange, and temperature-acceleration

We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In collective-variable biasing, we first discuss methods stemming from thermodynamic integration that use mean force biasing, including the adaptive biasing force algorithm and temperature acceleration. We then turn to methods that use bias potentials, including umbrella sampling and metadynamics. We next consider parallel tempering and replica-exchange methods. We conclude with a brief presentation of some combination methods. \ua9 2013 by the author; licensee MDPI, Basel, Switzerland

Current and emerging opportunities for molecular simulations in structure-based drug design

An overview of the current capabilities and limitations of molecular simulation of biomolecular complexes in the context of computer-aided drug design is provided. Steady improvements in computer hardware coupled with more refined representations of energetics are leading to a new appreciation of the driving forces of molecular recognition. Molecular simulations are poised to more frequently guide the interpretation of biophysical measurements of biomolecular complexes. Ligand design strategies emerge from detailed analyses of computed structural ensembles. The feasibility of routine applications to ligand optimization problems hinges upon successful extensive large scale validation studies and the development of protocols to intelligently automate computations

Pelaksanaan Accounting Service pada PT Serpong Cipta Kreasi (Grup Summarecon)

The internship was conducted at PT Serpong Cipta Kreasi in Finance and Accounting Division. During the internship, the main task related to account receivable and account payable. The main task were writing cheque, doing verification outstanding cheque in system, making an evidence from cash receipt and cash out, doing verification on document from tax division in system, making expedition report from water cost and environmental cost,doing verification on cash receipt from water cost in system, searching address from master data, making report from bank report, doing verification on daily report from estate with the receipts, separating original receipt and originial tax invoice, doing verification on cost of rename from card receivable house, doing verification on agreement of buying and selling, doing verification on Value Added Tax (PPN) evidence and report. During the internship all tasks can be done, but there are some problems that occur in the company, the problems are do not have authorization to access system, specific projects that should be treated special, and difference progress of the projects from admin divisio

Uji komparasi abnormal return, volume trading activity, dan trading frequency sebelum dan sesudah peristiwa pemilu presiden 2014 (studi empiris pada perusahaan lq-45 di bursa efek indonesia)

Penelitian ini adalah penelitian event study yang dilakukan untuk menguji perbedaan abnormal return, volume trading activity, dan trading frequency sebelum dan sesudah peristiwa Pemilu Presiden Indonesia tahun 2014. Objek dalam penelitian ini adalah perusahaan go public yang tergabung dalam Indeks LQ 45 di Bursa Efek Indonesia untuk periode Februari – Agustus 2014. Sampel diambil dengan menggunakan purposive sampling sebanyak 44 perusahaan. Kriteria yang diambil adalah perusahaan tergabung dalam LQ 45 untuk periode Februari-Agustus 2014, saham perusahaan listing dan aktif diperdagangkan 10 hari sebelum dan sesudah Pemilu Presiden, dan perusahaan tidak melakukan aksi korporasi 10 hari sebelum dan sesudah Pemilu Presiden. Teknik analisis data dimulai dengan melakukan uji normalitas menggunakan uji Kolmogorov - Smirnov, transformasi data, dan data outlier. kemudian melakukan uji hipotesis menggunakan uji paired t – test dan Wilcoxon Signed Rank Test untuk membandingkan perbedaan sebelum dan sesudah terjadinya peristiwa Pemilu Presiden Indonesia tahun 2014. Pada pengujian hipotesis menunjukkan bahwa variabel volume trading activity dan trading frequency ditemukan perbedaan yang signifikan sebelum dan sesudah Pemilu Presiden Indonesia tahun 2014. Sedangkan variabel lainnya yaitu abnormal return tidak ditemukan perbedaan yang signifikan sebelum dan sesudah Pemilu Presiden Indonesia tahun 2014