A new mixing of Hartree–Fock and local density-functional theories
Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of th...
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2,644 publications
Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination
A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magne...
Cancer statistics, 2023
Abstract Each year, the American Cancer Society estimates the numbers of new cancer cases and deaths in the United States and compiles the most recent data on population‐based c...
Risks and Benefits of Estrogen Plus Progestin in Healthy Postmenopausal Women: Principal Results From the Women's Health Initiative Randomized Controlled Trial
Overall health risks exceeded benefits from use of combined estrogen plus progestin for an average 5.2-year follow-up among healthy postmenopausal US women. All-cause mortality ...
Bowling alone
No abstract available.
Adverse Renal Effects of Immune Checkpoint Inhibitors: A Narrative Review
<b><i>Background:</i></b> Cancer immunotherapy, such as anti-cytotoxic T-lymphocyte-associated protein 4 (CTLA-4) and anti-programmed death 1 (PD-1), has...
<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....
Improved Survival with Ipilimumab in Patients with Metastatic Melanoma
Ipilimumab, with or without a gp100 peptide vaccine, as compared with gp100 alone, improved overall survival in patients with previously treated metastatic melanoma. Adverse eve...
Risk, Return, and Equilibrium: Empirical Tests
This paper tests the relationship between average return and risk for New York Stock Exchange common stocks. The theoretical basis of the tests is the "two-parameter" portfolio ...
Raman Spectrum of Graphene and Graphene Layers
Graphene is the two-dimensional building block for carbon allotropes of every other dimensionality. We show that its electronic structure is captured in its Raman spectrum that ...
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...