Tissue-based map of the human proteome
Protein expression across human tissues Sequencing the human genome gave new insights into human biology and disease. However, the ultimate goal is to understand the dynamic exp...
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7,288 publications
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems....
Monte Carlo sampling methods using Markov chains and their applications
A generalization of the sampling method introduced by Metropolis et al. (1953) is presented along with an exposition of the relevant theory, techniques of application and method...
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have be...
Atomically Thin <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mi>MoS</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math> : A New Direct-Gap Semiconductor
The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through charact...
Interpretation of Raman spectra of disordered and amorphous carbon
The model and theoretical understanding of the Raman spectra in disordered and amorphous carbon are given. The nature of the G and D vibration modes in graphite is analyzed in t...
Note on an Approximation Treatment for Many-Electron Systems
A perturbation theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this developme...
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed t...
New directions in cryptography
Two kinds of contemporary developments in cryptography are examined. Widening applications of teleprocessing have given rise to a need for new types of cryptographic systems, wh...
<i>MolProbity</i>: all-atom structure validation for macromolecular crystallography
MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and...
Electrical Energy Storage for the Grid: A Battery of Choices
The increasing interest in energy storage for the grid can be attributed to multiple factors, including the capital costs of managing peak demands, the investments needed for gr...
Ground State of the Electron Gas by a Stochastic Method
An exact stochastic simulation of the Schroedinger equation for charged bosons and fermions has been used to calculate the correlation energies, to locate the transitions to the...